XRD Analysis - Science method

Hello.

The CIF file of the orthorhombic structure of BiFeО3 can be found in the ICSD entry 168321 from the CCDC database (https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=168321&DatabaseToSearch=ICSD).

This CIF file could be edited with Notepad or Notepad++ by duplicating the line with the bismuth atom and changing the label and atom type to samarium in the new line.

The occupancy factors could then be added then when importing the structure into Rietveld refinement software.

Attached are the requested files.

Best regards

Dear Dr. Xamzayev,

Thanks for your response.

In GSAS-II, in Phases, select the phase you want, go to the Data tab, at the bottom, there is the option to model a preferred orientation with March-Dollase for a crystal plane. It starts with 1, to increase preferred orientation, make it lower.

However, it looks like it could have more than one plane with preferred orientation, I don't know if this is possible and I've never dealt with this, but there are peaks of the phases that completely dissappear.

Sharp, high-intensity peaks in an X-ray diffraction (XRD) pattern typically indicate the presence of well-ordered crystalline material. The position of the peaks, represented as 2𝜃 (where 𝜃 is the diffraction angle), corresponds to the interatomic spacing within the crystal lattice. The intensity of the peaks is related to the number of atoms contributing to the diffraction and their arrangement, which influences the scattering strength. A higher intensity peak suggests a larger number of atoms occupying the same lattice planes in a repeating pattern.

In your case, you've prepared CdS (cadmium sulfide) and obtained sharp peaks with high intensity in the XRD pattern. However, the peaks do not correspond to the expected positions for cubic and hexagonal CdS nanocrystals based on the ICSD (Inorganic Crystal Structure Database) patterns. Here's how you can discuss this discrepancy:

In conclusion, the presence of sharp, high-intensity peaks in your XRD pattern indicates good crystallinity, but the discrepancy between the observed pattern and the expected ICSD patterns for cubic and hexagonal CdS nanocrystals suggests the need for a thorough investigation into factors such as crystal structure, phase composition, size effects, and strain.

if the modification on your samples includes adding inorganic compounds the JCPDS card should be mentioned!

Dear Muhamad Dwi,

You are to change extension xrd02.xy to xrd02.txt...

Then put 2 coloumns of figures into Origin... or into Excel

File xrd02.rd - I do not know!

What is the material you study?

Dear friend John Jherson Bofill

Well, well, well, let's dive into the fascinating world of Au nanoparticles and the impact of adding Ir. Brace yourself for some intriguing insights, my friend! John Jherson Bofill

When it comes to the diffraction patterns of Au nanoparticles upon the addition of Ir, there are a few factors at play that can influence the peak shifting. The behavior of the peaks can indeed be quite interesting and can vary depending on the specific conditions and parameters involved.

Now, let's address the shifting direction of the diffraction peaks. The peak shifting can occur in either direction, to the left (towards lower angles) or to the right (towards higher angles), depending on the specific interactions between the Au nanoparticles and the added Ir.

The compression theory you mentioned, where the Ir particles attach to the surface of the Au nanoparticles resulting in compression, can explain the observed peak shifting to the right. This compression can lead to a decrease in lattice spacing, causing the diffraction peaks to shift towards higher angles.

On the other hand, the difference in ionic radii and lattice expansion between Au and Ir suggests the possibility of peak shifting to the left. The lattice expansion caused by the incorporation of larger Ir ions could lead to an increase in lattice spacing and a corresponding shift towards lower angles.

The behavior observed in your XRD data might be influenced by various factors such as

the size and shape of the nanoparticles,

the concentration of Ir,

the synthesis conditions, and

the specific interactions between Au and Ir.

It's important to consider these factors when analyzing the peak shifting phenomenon.

To gain further insight and clarify the concepts, I would recommend exploring the literature on bimetallic nanoparticle systems, specifically studies involving Au and Ir nanoparticles. I will google the research articles, reviews, or scientific papers that discuss the structural and diffraction behavior of such systems. This literature search will provide you with a deeper understanding of the underlying principles and shed light on the observed phenomena.

Remember, scientific exploration is an exciting journey filled with unexpected twists and turns. Embrace the uncertainty and keep seeking knowledge to unravel the mysteries of your Au-Ir nanoparticle system. Lets keep discussing and exploring this interesting topic.

In materials science, the terms "crystallite size" and "grain size" are often used interchangeably, but they do have different specific meanings:

To put it simply, if a material's grain boundaries coincide with the boundaries of its crystallites (i.e., each grain is a single crystal), then the crystallite size and grain size are effectively the same. However, if a grain contains multiple crystallites (i.e., the crystallites are smaller than the grains), then the crystallite and grain sizes are different.

You may find the following references useful for further reading:

Remember that while the two terms are often used interchangeably in casual conversation or in certain contexts, they do refer to different concepts, and using them correctly can help avoid confusion.

Thank you sir.

Hi,

Thank you for your comment. I have been able to conduct the required analyses elsewhere. This information will be useful for future research work.

Thanks!

Note that Kaushik Shandilya's answer assumes that the FWHM given by refinement is the result of subtracting instrumental contributions, but, as GM points out, the "refined" FWHM is greater than that of the raw data, so Kaushik Shandilya's assumption cannot be correct.

Please also note that "refinement" does not directly give a FWHM (without further calculation, perhaps). So it is not clear what Atchaya is reporting.

There is a broad hump in the XRD diffraction pattern,

It shows the amorphous nature of materials.

Investigating an amorphous material using a diffractogram involves analyzing the diffraction pattern obtained from X-ray or electron diffraction experiments. Here's a general approach to investigating an amorphous material using a diffractogram:

When studying a polymer material using diffractometry, the appearance of small peaks can provide valuable insights. It could indicate the presence of crystalline regions within an overall amorphous polymer matrix. These small peaks might be associated with the presence of ordered segments or domains within the polymer structure. The size, intensity, and position of these peaks can help characterize the degree of crystallinity, crystalline orientation, and the overall structure of the polymer material.

It's important to note that the interpretation of diffractograms requires expertise in materials characterization and the specific properties of the material being analyzed. Consulting with experts in the field or referring to scientific literature on similar materials can provide further guidance and insights.

Vadym Chernobrovchenko

I worked for thirty years at the Sumy State University. He contributed to its development from a branch of the Kharkov Polytechnic Institute to a classical university.

The amorphous halo in the diffraction pattern is determined by the lengthchain and interchain distances. The complex shape of this halo can be approximated by the superposition of two or more Gaussian curves with maxima, the superposition of which can be represented based on the analysis of the X-ray diffraction patterns of the crystals of this polymer.

Dear Ma. Flynne Dagalea ,

from where do you have taken the CI formula?

The crystallinity CI is given by the sum of all net^*) peak integrals**) divided by the integral of the total XRD pattern (i.e. peaks and background).

CI = sum of crystalline signals/(crystalline + amorphous signals)

CI is not the sum of some arbitrary peak heigths divided by the height of the heighest one...

By the way: your ratio will give (57%+58%+24%)/(100%)= 1,39; and that is not 1,39%. A ratio of 1,39 is equal to 139% (%=1/100). From that value you can see that your formula is nonsense here...

*) i.e. above the smooth background, which is assumed as the amorphous part here...

**) but not only the peak height(s)

Best regards

G.M.

Dear Amir Mostashari ,

The graph uploaded by you shows only one crystalline peak at around 2theta value of 15degrees. At this point only a particular pure phase may be existing. The broader hump ranging from 20 to 30degrees represents the amorphous phase which is not phase pure.

For better clarification you can use XRD peak matching softwares.

There could be several reasons why urea did not bind with hydroxyapatite in your preliminary experiment. Here are some possible explanations:

Dear friend Dimple Bishnoi

Yes, micro-strain and dislocation density can be calculated from XRD data files of natural fiber urea formaldehyde composites as well as inorganic, nano and metallic materials. The microstrain is defined as the root mean square of variations in the lattice parameters across the sample. The dislocation density is defined as the number of dislocations per unit volume (What is the best method to determine.....).

I couldn't find a research paper that matches your findings of δ=3.708807 and ε=4.384302. However, I found a research paper that discusses the calculation of microstrain and dislocation density from XRD data files (What is the best method to determine.........). You may find it helpful.

I hope this helps!

Source:

(1) What is the best method to determine crystallite size, microstrain and .... https://www.researchgate.net/post/What-is-the-best-method-to-determine-crystallite-size-microstrain-and-dislocation-density-from-XRD-data.

(2) Microstrain and dislocation density of perovskite films fabricated .... https://www.researchgate.net/figure/A-Microstrain-and-dislocation-density-of-perovskite-films-fabricated-on-top-of-ZnO_fig11_321311617.

(3) Approximation of crystallite size and microstrain via XRD line .... https://www.sciencedirect.com/science/article/abs/pii/S0042207X11003745.

(4) strain and dislocation density from XRD data - 14 - YouTube. https://www.youtube.com/watch?v=aWJ_m4Y0ZtE.

(5) X‐Ray Diffraction Microstrain Analysis for Extraction of Threading .... https://onlinelibrary.wiley.com/doi/10.1002/pssb.201900579.

In LaFeO₃, each La³⁺ ion is coordinated by twelve oxygen ions, forming a polyhedral structure around the La³⁺ ion. This polyhedral structure is close to a cuboctahedron, which is a polyhedron with eight triangular faces and six square faces. However, the actual shape of the oxygen polyhedron around La³⁺ is distorted due to various factors, such as the size of the ions and the chemical bonding interactions. Experimental studies and theoretical calculations have shown that the oxygen polyhedron surrounding La³⁺ in LaFeO₃ is best described as a distorted cuboctahedron, where the square faces are slightly compressed and the triangular faces are slightly elongated. This distortion is a result of the Jahn-Teller effect, which arises due to the degeneracy of the d-orbitals of the Fe³⁺ ions in the crystal structure.

For this, please check the latest preprint article at DOI: 10.13140/RG.2.2.27720.65287

For this, please check the article, DOI: 10.13140/RG.2.2.27720.65287

Yes Kaushik Shandilya R. Sagayaraj you are right X-ray diffraction and crystallography are being used for materials crystal structure and miller index which both are same word. Shariful Hasan you are not able to XRD smaller than 1 mn.

Your data does not indicate a crystallite size of 0.34 nm.

The blue "calc data" does not fit your data at all and has a far broader peak that your observed peaks.

Both Origin software and X'Pert HighScore software can be used to determine the hkl values of a crystal structure. Here are the steps to follow for each software:

Using Origin software:

1. Open the data file in Origin software and select the graph containing the diffraction pattern.

2. Click on the "Peak Analyzer" button in the toolbar.

3. In the Peak Analyzer window, select the peak of interest by clicking on it.

4. In the "Peak Information" tab, note down the "2Theta" value and the "Counts" value for the peak.

5. Use the Bragg's law equation (2dsinθ = nλ) to calculate the d-spacing value for the peak. Here, n = 1 for first-order diffraction. λ is the wavelength of the X-ray used in the experiment.

6. Use the d-spacing value to calculate the hkl values for the peak using the Miller indices formula (hkl = [n1d1,n2d2,n3d3]).

Using X'Pert HighScore software:

1. Open the data file in X'Pert HighScore software and select the diffraction pattern.

2. Click on the "Peak Fitting" button in the toolbar.

3. In the Peak Fitting window, select the peak of interest by clicking on it.

4. In the "Peak Information" tab, note down the "2Theta" value and the "d-spacing" value for the peak.

5. Use the Bragg's law equation (2dsinθ = nλ) to calculate the wavelength of the X-ray used in the experiment.

6. Use the d-spacing value to calculate the hkl values for the peak using the Miller indices formula (hkl = [n1d1,n2d2,n3d3]).

I strongly recommend performing a proper Rietveld refinement or related procedures to check whether certain phases are really present. Taking the level of complexity in your data and the candidate structures, I really doubt that you can make definite predictions from "search match" procedures. "Search match" procedures should be taken as inspiration but not more. I have seen too many inappropriate evaluations on the basis such procedures such that I propose to exclude evaluations based on simple search-match procedures from serious scientific papers.

For the simulation of the variation of lattice parameters with the pressure you must know the isothermal bulk modulus and their first derivative; then, use one of the well-known equations of state: Vinet, Murnaghan, Birch, etc. Once the lattice parameter as a function of the pressure were calculated, you can use Diamond, Power Cell, or much other available software for the simulation of the diffraction patterns.

Good luck

Hi Jamal,

From your volume-weighted crystallite size (referring to it here as such even if we don't yet trust the value), I assume you have relatively broad peaks and the broadening contribution from strain is likely not obvious when comparing fits with / without strain terms refined. Since you don't have complementary characterization of your samples, separating size and strain contributions is critical. As Andreas said, the LVol and e0 macros in TOPAS assume isotropic size and strain broadening (e.g., angle-dependent rather than hkl-dependent) and these assumptions do not have to be correct, especially for small (< 10 nm) nanoparticles.

Are your samples single phase? If so, an approach worth trying is using single-peak fitting to extract the peak breadths directly to make a Williamson-Hall plot. While this is a qualitative approach, here it will give you a sense for 1) if your sample has strain (proportional to slope of WH fit line) and 2) if there is some hkl-dependence indicating anisotropic size and / or strain broadening. You can also test the Stephens model for anisotropic strain broadening (Stephens 1999) and Ectors model for anisotropic size broadening (Ectors 2015, Ectors 2017) to see if these better describe your peak broadening. The anisotropic size macros are not in the TOPAS GUI and have to be implemented in launch mode - details are on the TOPAS wiki.

Single-peak fitting comes with some large warnings:

Correlation between your background and peak tails will be much higher when using single-peaks and it would be worthwhile to constrain the peak intensities (integrated area) to scale as they would when using a structural model. Likewise, the peak positions should be constrained or refined with some scale so that they are related as they would be in a Rietveld refinement. Without these constraints, your fit will necessarily improve but it won't be clear if you have resolved an issue with the peak shape, intensity, or position.

I would also suggest comparing your Rietveld refinement to a Pawley / Le Bail fit where intensity is freely refined for each peak while their shape and position is still constrained to the isotropic size-strain models and a unit cell, respectively. If you don't see an improvement, this points to a peak shape model issue over an issue with the structural model.

Best,

Adam

You can refer to our work, in which we have defined the LiBH4-LiBr phase diagram, for the identification of the phases. You can then find the cif file of the hexagonal LiBH4 and modified, inserting also the Br- anion inside the structure. There are all the indications needed here:

This is a good paper in this regard.

Dear Mahamud,

Almost all sputter deposited thin films (at low deposition pressure) show compressive intrinsic stress after deposition. Low pressure goes together with high energy of charged particles, hence there is a sort of atomic peening effect during deposition. For higher deposition pressure, the intrinsic stress becomes zero and eventually, for still higher deposition pressures, tensile. The point of zero stress might be in the 5-8E-03 mbar range where the coating already shows strong porosity.

Concerning the integral breadt: The integral breadth can be treated like the FWHM. For a e.g. pseudo-Voigt (pV) function you can always calculate the integral breadth from the FWHM and the shape parameter of the pV. Then the shape can be described by the ratio of the FWHM and the integral breadth. The formulas have been distributed in some papers by Delhelz and Mittemeijer in the early 1980s which I have cited in J. Appl. Cryst. (2004). 37, 123–135. Note that (i) the separate treatment of Gauss and Lorentz like contibutions to the profile can be treated for convolution in the usual way (quadratic and linear difference), (ii) the treatment in J. Appl. Cryst. (2004). 37, 123–135 takes some detours. (iii) some formulas are only approximate.

Dear Siqi Wang ,

just a few comments:

a) the negative slope of the XRD pattern in the low 2theta range might, to my opinion, be an artifact due to misalingment of the sample height position (you should increase/play around with the height/surface position of the sample).

b) the sample surface seems to be very rough, which will cause 'height' issues and thus will contribute to the uncertainty of theta (giving rise to peak broadening); your powder particles may be too large....

c) with respect to the quite 'low' signal; the amount of material may be too low; what is your estimated thickness?

Best regards

G.M.

got it.

So, if you want to know the phase, you need first to check the peak positions in a database using search-and-match software.

Considering free softwares, download QualX – Software Ic (cnr.it) and import the Crystallography Open Database (http://www.crystallography.net/cod/) on it.

There are a plenty of QualX videos on Youtube.

Muhammad Azeem , kindly note down the parameters while doing refinement at every stage, so that you can start again just before where you got chi square value zero, this will save you time, you may also refer to the following articles:

Dear I. Massoudi , following articles may help you resolving your query:

Best Wishes

Fatemeh Shekofteh

Make 2 intensity ratios of the same number of samples. For each, determine the mean intensity ratio and its standard deviation. The one with a small standard deviation will be the best. This is the usual statistics of measurements of various quantities.

Dear Chris Alomana,

The most important minerals that appeared in the diffracted X-rays with the highest percentage of quartz metal at 71%, followed by Wollastonite with 11%, then Garnet, Sodalite, Albite, Hematite and Chlorite, and ends with Vermiculite with a small percentage of 0.06%

The luster of quartz appears in the fine sand part, and it is one of the primary minerals

Albite is a sodium feldspar mineral

As for hematite, it is one of the minerals of iron oxides, and it is found in the coarse part of the soil, sand and silt

As for chlorite, it is one of the unexpanded clay minerals that does not allow water molecules to enter

I hope I have benefited from my comments

1. The new Material will have a cif file, if you make this cif file. Try e.g. VESTA.

2. Depending on the doping level you will likely be able to use the structure model of the pure material (it is the structure model, the information of which is contained in the cif file).

François Eya'ane Meva The XRD patterns for ZnO (zincite is the mineral form) and Zn(OH)₂ (3 forms wülfingite (orthorhombic), ashoverite and sweetite (both tetragonal)). A simple Google search of the mineralogical databases should pick up the XRD patterns. For example, wülfingite, from the Handbook of Mineralogy. I attach the page.

In aqueous based systems, Zn(OH)_x where x is nominally 2 will always be formed first and ZnO formed on calcination. This is true of many metal oxide 'nanomaterials' (e.g. TiO₂) found in the literature.

you can obtain d-spacing from TEM

First of all you do not explicitly tell us that you wish to determine the instrumental broadening of your diffractometer. Please note that single crystals on a Bragg-Brentano diffractometer do NOT reflect the actual instrumental broadening. You lines get too narrow, because certain types of line broadening contributions due to powder are not generated by a single crystal (e.g. those related to the beam divergence). So using a single-crystal derived instrumental profile is invalid in the case of line profile analysis on a polycrystalline material.

I have no idea. Unfortunately this is outside of our areas of expertise. Sorry. With best wishes, Frank Edelmann

Use GSAS2 or any analysis program to fit the background at the same time as it fits the other parameters.

There are lots of reasons for this, such as

Hi Denis,

maybe look into FAULTS (part of the FullProf Suite). You can use it to simulate and refine layered structures with disordered layer sequence. You will need to define the different layers occurring in your material, the transition vectors from each layer to every other layer and the corresponding probabilities for each transition vector.

You will need to come up with a clever way to define the layers and transition vectors, but I think FAULTS should work here.

Cheers,

Jan

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Dear Achukwu,

I have mentioned all the ASTM standard about XRD analysis.

Hello,

From my experience, the XRD instrument usually comes with the software programs needed to analyze the data. For example, ours is a Bruker XRD that comes with “DIFFRAC” software to analyze the data. Our university has a license to this software which is how university users are able to access it. The software should allow you to find spectra library matches to identify your material and the degree to which your material matches the spectral fingerprint of another. After using the software tools, I typically verify the analysis by comparing across additional literature resources.

Complementing the Dalibor Matýsek answer, you can also try the ICSD database if you have access. The ICSD #36755 is very close to what you are looking for.

Obviously, Yes ! the EDM obtained by using FullProf suite software are acceptable for the publication. You can also follow my article.

Observation of Microstructure and Mechanical Properties in

Heat Affected Zone of As-Welded Carbon Steel by Using

Plasma MIG Welding Process

It was seen that the use of plasma MIG welding process has resulted in the refinement of the microstructure in the CGHAZ region, thus improving the mechanical properties of the as-welded SPCC steel. The highest microhardness values were obtained for conventional MIG in the CGHAZ regions. Incorporation of the plasma arc reduces the hardness, potentially increasing the ductility of the joining by plasma MIG welds. Further reduction in hardness can be obtained by decreasing the plasma current values.

Hi Jin Wook Yang,

I assume WQ and FC mean water quenched and furnace cooled, respectively. Is that correct?

My first idea was that the furnace cooled sample showed segregation of Ti and Zr, whereas the fast cooling of the WQ sample caused more uniform crystals.

It could also be that the transformation (bcc ht-Ti bcc -> hcp lt-Ti) in the WQ sample is (partially) suppressed due to the high cooling rate. This would cause that you observe both the reflections of the hcp and the bcc phase in you diffraction data. So the asymmetric reflections could actually be overlapping reflections.

Dear Usama Afzal . See the following useful link: https://web.iit.edu/sites/web/files/departments/academic-affairs/academic-resource-center/pdfs/Miller_Indices.pdf

Dear Derman Akşit . See the following useful links: https://www.rsc.org/cpd/teachers/content/filerepository/frg/pdf/Nanoparticles.pdf

As always, thank you Gustavo Henrique de Magalhães Gomes, for such a detailed information, and all other researchers, these answers are very insightful.

Single crystal diffraction is the gold standard for characterizing MOF(if you have single crystal)

Also check please the following useful link: https://tachantauclar.tistory.com/m/14

Shengquan Xuan you can obtain the structure factor from a CIF file using FullProf package software through Rietveld refinement analysis. You first need to perform a Rietveld refinement in FullProf and in the output configurations you can obtain the structure factors data from a GFourier software (included in FullProf). You can also perform an inverse Fourier transform in the Fourier density map obtained by GFourier to get accurate structure factors using mathematical software.

As long as you have reliable CIF file - either software is fine. I personally used TOPAZ

Yes, you can use the same sample for more techniques, but those techniques should not modify the sample, meaning that those techniques should not be invasive. In your case, you can use the same sample for UV-Vis, XRD, SEM, and FTIR.

Hi Abdul Moyez ,

XRD resolves structural information in 1D, a diffraction pattern on a detector resolves the structural information on a spherical/angular 2D slice. You would ideally need 3D scattering information (along the lines of CT) to be able to take an inverse Fourier transform of your data to exactly be able to identify your atomic positions. Once you regain your atomic position, you can carry out your desired MD simulation.

As a crude approximation, you can fill a 3D grid with the intensity obtained from your XRD pattern by assuming isotropy. That should allow you to at least generate a fictitious atomic arrangement that will exactly reproduce your XRD pattern. You can contact me for further help.

Dear Fabio, have you found out the reason and how to fix it. I am facing the exact same problem. Please help

Dear Unmesh Roy ,

please have a look at the attachment (Klug-Alexander tables 1-3)

or at the section 'Interplanar spacing' of:

Best regards

G.M.

Sir, how to find the peak values of XRD analysis, let me know

I can not give you an exact answer to what is happening. However, I try to answer what could be the reason for the difference between XRD and SAED patterns.

Considering a case of an ideal crystal, the XRD and SAED should give the same interplanar spacing. However, the difference in XRD and SAED patterns can be observed for non-ideal crystals (real samples).

The most apparent reason for the difference could be the fundamental difference in both techniques. SAED probes a very localized region of the sample ( what appears to be a couple of grain or polycrystalline agglomerates) under the microscope.

XRD on the powder or bulk samples, the information is from the coherent diffraction domains or grains, in large numbers (could be easily a billion grains), which includes grains on the surface area, illuminated by the x-ray beam, and some microns inside the surface ( penetration depth of x-ray, a few to 10s of microns, which depends on the material ). Thus, the XRD gives average information of large numbers of grains.

The local (SAED) and global (average information for the large sample volume; XRD) could differ in some cases. I could give you three main reasons and possible solutions to provide more structural information.

1-This could be the case where the sample has two phases (major- which appears in XRD; and minor appearing in SAED). The minor phase could be present in a small weight fraction. Therefore, the XRD signal from the minor phase will be weak and might not appear in XRD. However, if SAED is collected at the region where the minor phase is present (locally), peaks from the minor phase will appear in SAED.

To overcome this, You can collect high-quality XRD data (small steps, large collection time). The minor phase might appear. Alternatively, you can go the other way around and collect many SAED from different sample regions.

Please consider if the minor phase is in a very small weight fraction, below the detection limit (wight << 1%). You even might not see it in the high-quality XRD pattern.

2-It could also be the case that the minor phase is only present on the sample surface (obviously in small weight fraction); if the weight is small, the Bragg peaks for the minor phase will be very weak and might not appear in the XRD pattern, however, if you have performed the SAED only on the Surface region. You will see the minor phase.

To overcome this, you can perform Grazing incident XRD measurement, which is more sensitive to the sample surface. Alternatively, collect SAED from the surface and other regions.

3- It is also possible that some small weight fraction of the material might have preferred orientation or texture, which might not appear in XRD, but might appear in SAED. Especially if SAED is collected on the textured region of the sample.

Same as the last one, the texture will appear in GI-XRD.

If it is indeed (222) peak.

It could be a minor phase in small weight fraction, textured phase, or minor/textured phase on the surface region only. In these cases, it might not appear in XRD but appear in SAED.

Is there any free software for this?

XRD should show peaks for crystalline and amorphous phases as well. Loading may be low and not as reported (5%).

the cif is data from a structure already found, and you have to make the assumption; if yes then good

I think this article can help you.

New powder diffraction file (PDF-4) in relational database format: benefits and features of data mining

July 2002 Acta crystallographica. Section B, Structural Sciences 58 (Pt 3 Pt 1): 333-7

DOI: 10.1107/S0108768102002458