Inorganic Chemistry - Science topic

Hi,

I would recommend using the same solvent for both measurements. FYI I would expect most M(acac)n to have no conductivity, but if you mean electrochemistry (CV) then acetonitrile, DMF, or DMSO would work for both e-chem and UV-Vis.

-Kyle

Dear Colleague,

I hope this message finds you well. Titrating Zinc Oxide (ZnO) in Calamine Lotion using complexometric titration involves several steps to accurately determine the zinc content. Below is a detailed and logical protocol for this process:

Materials and Reagents

Protocol

Example Calculation

Assume you titrated 1.00 g of Calamine Lotion with 0.01 M EDTA solution and used 25.0 mL (0.025 L) of EDTA to reach the endpoint.

Concentration of ZnO=(0.025×0.01×81.381.00)=0.02034 g/mL\text{Concentration of ZnO} = \left( \frac{0.025 \times 0.01 \times 81.38}{1.00} \right) = 0.02034 \text{ g/mL}Concentration of ZnO=(1.000.025×0.01×81.38​)=0.02034 g/mL

This result indicates that the concentration of ZnO in the Calamine Lotion is 0.02034 g/mL.

Notes and Tips

By following this protocol, you can accurately titrate ZnO in Calamine Lotion using complexometric titration.

Reviewing the protocols listed here may offer further guidance in addressing this issue

Thermodynamics.

Lol, yeah I get you meant specifics. I would be curious to see if DFT could tease out what's going on.

Reference for the chemistry?

Refer all these articles Pejman Rahmani Nejad

1.

2.

3. 10.3390/polym15020267

- Why don't I consider 50 ml dilution of aliquoted sample in the calculation equation ?

Because you are diluting both, sample and standard, to the same final volume of 50 mL.

If you decide to dilute your sample to 100 mL instead of 50 mL, this means that the concentration value that you will get from the calibration curve must be multiplied by a factor of 2 (because the sample is now twice more diluted than the standards).

CCDC (crystallographic database)

Hello,

By using the NBO 3.1 program, you need to add the keyword "alpha" even if you're studying a closed-shell system. As in the following example:

$nbo

$end

$CHOOSE

alpha

BOND S 1 2

D 1 2

S 1 6

S 1 7

S 2 3

S 2 8

S 3 4

D 3 4

S 3 9

S 4 5

S 4 10

S 5 6

D 5 6

S 5 11

S 6 12 END

$END

My best regards

Synthesis, Crystal Structure, and Bonding of (PCl4)2[Mo2Cl10]:

To Mr. Varshney: The invitation to write a chapter is inappropriate content for the Q&A section of Researchgate.

You have got a solution with a concentration expressed as w/w. 15% w/w means your solution contains 15g of TiCl₃ (0.082 mol) for 100 g of solution.  You need to know the density to convert it to mol/L, and then you can calculate the volume you need to get 3.24 mmol. If density is - as it should - 1.21g/mL (at 20 °C), then you have that 100 g of your solution correspond to a volume of 82.6 mL (82.6·10^–3 L). Hence, your molar concentration is C = 8.2·10^–2 mol / 82.6·10^–3 L = 0.99 M. Since C = n/V, the volume corresponding to 3.24 mmol is V = 3.24·10^–3 mol/0.99M = 3.27 mL.

This having been said, of course your recipe requires a weighed mass of 0.5 g of solid TiCl₃. By the way, sigma-Aldrich also sells solid TiCl3 (cat. No. 514381).

I hope this ah help!

Thank you for your responses. Kaushik Shandilya the results of particle size with PDI values I obtained, the one with 0.7 and 1. In report 0.7 was referred to checked and 1 was considered as good quality. However, literature says the otherwise.

Yes, there are several purine-based ionic liquids that have been described in the scientific literature.

Examples of purine-based ionic liquids include 1-butyl-3-methylimidazolium adenosine monophosphate ([BMIM][AMP]), which was first synthesized and characterized in 2011 (reference: "Synthesis and characterization of a new purine-based ionic liquid: 1-butyl-3-methylimidazolium adenosine monophosphate" by L. Zhao et al., in Tetrahedron Letters, vol. 52, p. 1130-1133, 2011).

Other examples of purine-based ionic liquids include 1-butyl-3-methylimidazolium guanosine ([BMIM][GMP]) (reference: "Synthesis and characterization of a novel purine-based ionic liquid: 1-butyl-3 -methylimidazolium guanosine" by L. Zhao et al., in Journal of Molecular Liquids, vol. 170, p. 63-66, 2012) and 1-allyl-3-methylimidazolium hypoxanthine ([AMIM][Hpx]) (reference : "Synthesis and Characterization of a New Purine-Based Ionic Liquid: 1-Allyl-3-methylimidazolium Hypoxanthine" by L. Zhao et al., in Chemical Research in Chinese Universities, vol. 32, p. 157-161, 2016) .

X-ray diffraction (XRD) is a powerful analytical technique used to study the crystal structure of materials. When a material is subjected to high temperature, it can undergo various changes in its crystal structure, which can be reflected in its XRD pattern.

Al2O3, also known as aluminum oxide, is a commonly used material in many industries due to its high melting point, excellent thermal stability, and good electrical insulating properties. When Al2O3 is heated to 1000°C, it undergoes a phase transformation from alpha-Al2O3 to gamma-Al2O3.

The crystal structure of alpha-Al2O3 is rhombohedral, while gamma-Al2O3 has a cubic crystal structure. This change in crystal structure results in a change in the XRD pattern of the material.

Before heating, the XRD pattern of Al2O3 typically shows sharp peaks corresponding to the rhombohedral crystal structure of alpha-Al2O3. After heating to 1000°C, the XRD pattern shows broader peaks corresponding to the cubic crystal structure of gamma-Al2O3.

Therefore, the XRD pattern of Al2O3 changes before and after heating to 1000°C due to the phase transformation from alpha-Al2O3 to gamma-Al2O3.

Dear Alireza Badiei

Thank you for the detailed answer. So, in principle it's possible but challenging.

I'm actually not going to be a TEM operator in the future (I'm not planning to), so I'll not need to know all the experimental problems and considerations. I mainly wanted to know how much I can rely on the data that I see in the literature (I gave a specific reference to an article in the question).

It's good anyways to have general information about it, so thank you for your time.

Greetings Ali Safaa

To solve for molarity (M) in the equation:

ppm = M x m.wt x 1000

We can rearrange the equation as follows:

M = ppm / (m.wt x 1000)

So if you have a solution with a concentration of 50 ug/ml and you want to know the molarity, you would first need to know the molecular weight of the solute. Let's say the molecular weight is 100 g/mol.

50 ug/ml x 1000 = 50,000 ppm

M = 50,000 ppm / (100 g/mol x 1000)

M = 0.5 M

Therefore, the molarity of the solution is 0.5 M.

It is important to note that ug/ml and ppm are not equivalent units of measurement. Ug/ml is a unit of concentration based on mass per volume, while ppm is a unit of concentration based on the number of parts per million. To convert from ug/ml to ppm, you would need to know the density of the solution and the molecular weight of the solute.

Hello Noor Ul Ain ,

Your copper nitrate trihydrate is a deliquescent salt, which means that it will absorb water from the atmosphere and eventually liquify. The only way to slow down this process is to store the bottle containing the salt in a sealed descicator backfilled with dry nitrogen gas. Every time you take out and open the bottle to use some of the salt, you should backfill the bottle with dry nitrigen gas before you screw the bottle lid back on and place the sealed bottle back in the descicator, which you refill with dry nitrogen gas.

Regards,

Tom Cuff

Noor Ul Ain

Dear Mehdi,

some time ago, we published a number of OrganoNi(II) complexes with such ligands and I found the broad range of possible substitution in these ligands interesting.

I will send you an email concerning a potential cooperation.

Best,

AXEL

1. Use a high-shear mixing element in the extruder to ensure that the particles are evenly dispersed.

2. Use a low screw speed to reduce the risk of particle breakage.

3. Use a low temperature setting to prevent thermal degradation of the particles.

4. Use a low back pressure setting to reduce the risk of particle agglomeration.

5. Use a vacuum system to remove air from the extruder barrel and reduce the risk of particle oxidation.

6. Use a cooling system to reduce the risk of thermal degradation of the particles.

7. Use a filter system to remove any particles that may have been damaged during the extrusion process.

8. Use a pelletizing system to ensure that the particles are evenly distributed in the masterbatch.

Ali Safaa I think that depends on what purpose you need that solution for. For example, if you needed to make a solution with a concentration of just the chromium(IV) ion in an analytical study, you would need half of that mass you calculated above because for every mole of potassium dichromate, there are two moles of chromium(IV). Here I post the stoichiometric relationship that I made to calculate that concentration and I hope it makes sense.

You may also see the retrosynthesis pathway from scifinder

I think the best way for separation of two components is extraction if we ppt on component and filter. And then filtrate will be evaporated for next component separation.

Dear Victor Perez Pimienta, possibly ethanol has been lost at such temperature and time stirring. Water already existing in your formulation. My Regards

Dear Sumit, thank you for a nice question! I suspect that the difference between 2 notations, that the first one means the energy level or shell, so, for example, K shell can consist of 2 electrons, L 8 electrons ( L1 2, L2 2 and L3 4 anD overall it’s 8)and so on, the formula is 2n^2, so you see that when we talk about about shell one talks about several electrons, for the second notations you talk always about one electron on some level, this means that spin projection can be only plus minus 0.5, therefore only d 3/2 and 3/2 exist , for 0.5 one would need and electron with spin projection 3/2, which doesn’t exist, however for shell notations it’s fine, one just takes 3 electrons. For XPS it’s more convenient to talk about one electron notation because only one electron is involved and kicked out, however for Auger effect it’s always 2 of them, hope that my answer helps you.

Yes in Copper(II)acetate monohydrate have one metal-metal (δ bond) bond involving

dx²-y² orbital. Also in more detailed way we can say it is due to this interection the two unpaired electron present in each dx²-y² orbital of each Cu centre will undergo antiferromagnetic superexchange interection. AS a consequence the system becomes diamagnetic. Also we can explain interms of molecular orbital theory.

Dear Leshan Usgodaarachchi

The golden example of this topic is the morphology changes of alumina nano particles as a function of their phase transformations and crystalline structure. In [1] you find what you looking for.

Best regards ]

[1]

It is a China made low-field NMR Company, which has the special products for crosslinking density measurement.

Dear Jamal Nasir,

Below is the option to see the error/s.d. in Topas v6, as Marcella Bini pointed out.

This is a typical calibration procedure. You will need multiple concentrations to develop a quantitative response relation that you will use to estimate concentrations in your samples

In artificial products such as slags I would use therm copper ferrite with delafossite in brackets. In natural mineral deposits be it hypogene or supergene in origin I would use the term delafossite, only, because it is the precise mineral name. I recommend to do not use terms like that based only on microchemical analysis. See, e.g, TiO₂ isomorphs rutile, brookite and anatase which are different as to the structure and the environment of formation.

HGD

Hello Darren,

many thanks for sharing this very interesting chemical problem with the RG community. Since you have a reaction system with three different components, it is rather difficult to say what has formed as orange / pink precipitate without having any analytical data. What can be said is that sodium hypophosphite (NaH₂PO₂) is a strong reducing agent, so that the formation of trivalent iron species like Fe(OH)₃ can be ruled out. You mentioned that your "orangish precipitate isn't dissolving". Dissolving in what?

I suggest that you should have an elemental analysis of your precipitate done. You can also digest your precipitate in concentrated HNO₃ and than do quick tests for cobalt, iron, and phosphorus. It cannot be ruled out that the precipitate contains phosphorus.

Good luck with your experiments!

Hello Viraj,

thank you for posting this very interesting technical question on RG. We work in the field of synthetic inorganic chemistry, so that I would not call myself a proven expert in the field of heterogeneous catalysis and transesterification. However, I can suggest to you two very instructive review articles which will certainly help you in your analysis. Thus please have a look at the following references:

Fortunately this paper has been posted by the authors as public full text on RG, so that you can freely download it as pdf file.

The other paper can also be accessed as public full text as it has been published Open Access:

(Please see the attached pdf file)

I hope this helps. Good luck with your work!

Nalidixic acid - A NSAID grs of drugs or pain killer .REF : en.wikipedia.org ( Image Source ) .

The subject of specialisations does not depend on the feature income rather your subject if interest . Organic chemistry has too much scopes as a synthetic( R&D) chemist in multinational pharmaceutical houses like Chem biotech , Pfizer , DRL labs etc etc. Even in post doc level abroad from India very high scope in organic nano synthesis like CNT . So scope of income is naturally very high in organic chemistry indeed . But in analytical chemistry the scope is narrow compared to organic chemistry . Since analytical and quality control laboratories are also guided by organic chemists / phyto chemists / petrochemicals for mainly UV-Visible spectrophotometric analysis / Chromatography like GC , HPLC , HPTLC , GC-Mass spectrophotometer and fluroscence spectroscopy .Yes analyical chemists are useful in effluent treatment / waste water analysis as well as drinking water analysis of trace heavy metals like Cu , Cd, As , Pb , Hg ( II , I ) by AAS ( Atomic abs Spectrophotometry ) AES ( Atomic emission spectrophotometry. In drinking / waste water lab there are so many important analytical parameters like B.O.D , C.O.D , D.O , pH , TDS , TSS and limit tests for heavy metals in trace metals .

Dear Ikram Ullah thanks for your kind response. It might also be worth checking the following link which provides access to free books on "Environmental Chemistry":

The following book entitled "Environmental Chemistry Fundamentals" is also freely available as public full text on the internet (please see attached pdf file). I hope that these links will be useful for you.

With best wishes, Frank Edelmann

use lamp

I work as a mineralogist and I am not a specialist in NASICON phases, but the reason that these substances have not yet been found in nature will most likely be the strong hydrating ability and oxygen affinity of Ti and Zr. In even slightly hydrothermal environment there is anatase, resp. zircon (resp. hydrated zircon phases, gelzircon etc.) strongly stable. It is necessary to assess under what conditions, from which input components NASICON are synthesized and whether it is at least a little realistic for a similar synthesis to take place in nature. However, some Zr and Ti phases with PO4 or SiO2 have been found in nature. It is possible to use the search at: https://www.mindat.org/chemsearch.php

Dear Florian and Chen Jingwen unfortunately Alfa Chemistry does not sell quinalizarin either. When you check their website for the term "quinalizarin" you receive a message saying that the product is currently not available (please see attached screenshot).

With best wishes, Frank Edelmann

Extrement important

Dear Muhammad Ali Tariq ,

Would you pleased tell us how do you deposited the Cu2O?

This will benefit much!

Thank you for your positive response!

Best wishes

Dear Cheng Yun Wu many thanks for sharing this very interesting technical question with the RG community. It might be worth a try using acetonitrile to recrystallize your ionic ruthenium complexes. Often such compounds show a good solubilty in hot acetonitrile and form nice crystals upon cooling of the solution to room temperature. Hot water alone might also be worth a try. If your compounds are very soluble in acetone, you could also try a vapor diffusion technique in which you let diethyl ether diffuse into the actone solution. For more potentially useful suggestions please also have a look at the attached guides to growing single crystals.

Good luck with your experiments and best wishes, Frank Edelmann

Hello Harsha,

this is a very good technical question. In the strict sense all simple insoluble silver(I) compounds like AgX ( X = Cl, Br, I), AgCN and AgSCN are coordination polymers. They all consist of polymeric chains in which the silver cations are bridged by the anionic ligands. A traditional application of silver(I) cyanide, AgCN, is its use in silver-plating solutions.

Nowadays, silver coordination compounds are mainly used as antimicrobial / antibacterial agents. This is also true for silver(I) coordination polymers. For typical examples please see the attached Open Access articles. They describe more complicated silver(I) coordination polymers. Please note that there are many more literature references about this topic available.

Good luck with your research and best wishes, Frank Edelmann

I also tried dissolving the Bicl3 in DEG solution. I tried boiling under reflux, but the result was not satisfactory. It reminds turbid white (over concentration leads to milky-white) solution. How to obtain a clear solution of Bicl3 in DEG?

Dear Nagapradeep N. that's a really interesting technical question. As an inorganic chemist I'm certainly not a proven expert in this field. In fact, without running a detailed internet search, no such compound immediately come to my mind (at least no naturally occurring ones). For a very good overview on the chemistry of organic phosphonates (including bis- and tris-phosphonates) please have a look at the following useful review article:

This article is freely available as publiic full text on RG.

The situation looks much brighter when it comes to commercially available compounds of this type. For example, please check benzene-1,3,5-tris(phosphonic acid) and benzene-1,3,5-tris(sulfonic acid).

Good luck with your research!

Hello Gideon,

this is certainly a technical question of fundamental importance. In fact, hydrogen chloride (HCl) is a covalent molecule and not an ionic material like NaCl. It is also important not to get hydrogen chloride confused with hydrochloric acid. Pure hydrogen chloride is a gas, while hydrochloric acid (also often described just as HCl) is an aqueous solution of hydrogen chloride. The bonding in the HCl molecule can be described as an overlap of the singly occupied hydrogen 1s orbital with the half filled 3pz​ orbital of chlorine. Thus we have here an s-p overlap. For more information please refer to my courses on inorganic chemistry which are all available as public full texts on RG.

Good luck with your work!

Hi Sumisha A. ,

As you know, to keep the solution of NaBH4 stable during storage, you need to use water at a basic range (See attached Figure to explore the stability time of NaBH4 at different pH values). However, at room temperature, 1.0 N NaOH solution was considered appropriate to meet the stability requirements for the borohydride solutions during the long-term storage with a degree of hydrolysis equal to 0.01% NaBH4/h (see )

For preparing a stable solution of NaBH4, you need to perform the following steps:

1- prepare 1.0 N NaOH solution.

2- cool the solution with an ice-water bath.

3- add the dry granulated NaBH4 to the NaOH solution under stirring conditions until a homogeneous mixture is formed.

You can use this solution as a stock for further uses.

i m work on thisd field

Dear Pejman Rahmani Nejad many thanks for asking this very important technical question, which is certainly of broad general interest to many RG members. I'm afraid that my answer is not what you want to hear, but of course you are absolutely free to ignore it. My initial thought was: Why should an undergraduate student write a scientific article? In my personal opinion (which might be somewhat old-fashioned) the main job of an undergraduate student is to attend lectures, courses, and seminars, collect basic knowledge and pass exams. Especially in your discipline, chemistry, you can only write a scientific article if you have new results to report, and new results can normally be achieved only in the lab (if it is not theoretical chemistry). Moreover, you need to have a supervisor / senior scientist / principal investigator who conceicves the research and acts as corresponding author. Writing of a review article is also not a good idea at the undergraduate stage, as you must be a proven expert in the field covered by the review. Thus, in the end, why don't you just be patient and wait until you worked on an own research project and have sufficient new results to publish?

Good luck and best wishes, Frank Edelmann

Please open the below link of article (https://www.researchgate.net/publication/352830671or http://dx.doi.org/10.13140/RG.2.2.27720.65287) which practically explains the structures of different materials; structural analyses of different materials validate new atomic structures; study further discusses that crystalline materials do not require primitive cells in order to explain the structures and the distance between electronic states is relevant rather than the lattice constant; study reveals the preliminary detail of crystallinity, non-crystallinity, porosity, texture and noise factors along with overall characteristics of peaks; study further categorizes the residual and thermal stresses; shift in peak, hkl values, Miller Indices, planes, d-spacing, Bragg diffraction, Scherrer equation, pdf card are also explained in this study. Overall, the study suggests to re-investigate the materials at all scales. (This article is not peer reviewed yet.)

Dear Nagapradeep N. this is a very interesting technical question. In this context it might be interesting for you to now that thiophenol, C₆H₅SH, has been reported to be extremely stable to thermal decomposition. According to the article cited below, pyrolysis of thiophenol (= benzene thiol) does not start below 500°C:

The chapter has not been posted as public full text on RG, but the Abstract already contains essential information.

Please also have a look at the following potentially useful patent, in which the synthesis of metal sulfide nanocrystals using thiols as precursors has been claimed:

Good luck with your research and please stay safe and healthy!

This Question which interested me a lot, thank you very much

Suggested Readings

Study Hume-Rothery Principe

Generally when the dilute HCL acid reacts with sodium carbonate then sodium chloride, carbon dioxide and water are formed. A brisk effervescence is seen in the release of carbon dioxide.

and as far as the reaction is considered then The excess NaOH is immediately titrated with standard HCl to determine how much HCO3 - was present. From the total alkalinity and bicarbonate concentration, you can calculate the original carbonate concentration.

Dear Gideon Ibekwute I think this is a technical question which can be easily answered by searching the general internet. As typical examples please have a look at the following useful links:

1. Experiment on the analysis of a mixture of carbonate and bicarbonate

and

2. Analysis of a Mixture of Carbonate and Bicarbonate

(see attached pdf file)

In any case the procedure involves two titrations.

Moreover I strongly suggest that you should go to your university library and get hold of a textbook on quantitative chemical analysis.

Good luck! 👍

P.S. What is Mml ? According to the link cited below, "Mml" can mean anything from "Michigan Municipal League" to "Mobile Man Lift":

I think you will get more qualified answers to your technical question when you avoid such lab jargon as already indicated by Paul Milham. 😊

See this link

Dear Arina Levina thanky you again for your interesting technical question. You also asked "I suppose QABs extract REE by anion exchange mechanism." Let me answer with a question: What are "QABs!"?

As mentioned earlier by Thomas Jüstel complexes of the type [LnX₆]^3– (X = Cl, Br, I) are generally kinetically not very stable. To the best of my knowledge they are not readily formed in aqueous solution, but can be prepared through solid-state chemistry or in special organic solvents (e.g. nitriles or nitromethane). Isolation of the hexahalide complexes normally requires the use of organic cations such as pyridinium, tetraethylammonium, or tetraphenylphosphonium cations. One of the most stable and readily isolable hexachloro complexes is the tetravalent cerium complex [pyH]₂[Ce^IVCl₆] (py = pyridine), which is often used as precursor in the synthesis of other tetravalent cerium compounds. For more information about the trivalent lanthanide hexahalide complexes please look for the article entitled "Weak or Unstable Iodo complexes. I. Hexaiodo Complexes of the Lanthanides" published by J. L. Ryan, Inorg. Chem. 1969, 8, 2053-2058. For more general information on lanthanide coordination chemistry try to get hold of the highly recommended book "Lanthanide and Sctinide Chemistry" by Simon Cotton.

Dear Adam da, yes it is possible, but since you are targetting end groups (low concentration) may be the efficiency will be low. Please check the attached files. My Regards

Recrystalisation of a derivative of 2-acetyl gamma butyrolactone, you can try ethyl acetae or acetonitrile.

Greetings Dear Prof. Frank T. Edelmann

Yes, I would love to study in Germany if I can get fund and scholarship

Thanks a lot for sharing this links and information

Kind regards

Dear Pejman Rahmani Nejad thank you for your interesting technical question. In addition to the useful link provided by Lukas Schulig please also have a look at the following relevant article entitled

The paper is freely available as public full text on ResearchGate. According to this article "the most common functional group is the hydroxyl, as its occurrence frequency in all databases is the top one. Moreover, -COOR or -COOH are the second most common functional groups."

I agreed well with dr. Balakrishna Maravanji, gray selenium usually used in synthetic methods in the laboratory.

Dear Ma Gabris thank you for this interesting technical question. As an inorganic chemist I'm not really familiar with this topic, but I can try to suggest to you a few potentially useful articles. Please have a look e.g. at the following papers:

1. Can a single molecule trap the electron?

This article can be freely downloaded as pdf file from the general internet.

2. Functional group dependent dissociative electron attachment to simple organic molecules

This article is freely available as public full text on ResearchGate.

Dear Sumit Bhowmick ,

You asked a very broad question, but I hope my answer will undercover the understanding of some of the subquestions =)

Due to DFT is a tool, which operates with small atomic systems up to a couple of hundreds of atoms (you can consider and larger cell up to 400-500 atoms, but you lose in CPU time or accuracy of calculations), you can consider either single-phase atomic structures (solid solution or stoichiometric phase) or supercells with an interface between two different phases.

As for mechanical properties, you can estimate them using special equations, which have bulk moduli of considered phase as input parameters.

Bulk moduli can be easily calculated using DFT.

For example, you can read how I recently did that for Mo-Ni-B-C cermet.

From experimental data and mechanical properties measurements, we obtained that precipitation of κ-phase Mo10Ni3C3B decreases a hardness with increasing of stress intensity factor.

Then we calculated elastic constants of precipitated Mo10Ni3C3B and existed Mo2NiB2 and Mo2C phases and estimated bulk properties and hardness using special equations (See Supplementary https://lettersonmaterials.com/Upload/Journals/32862/boev_et_al_supplementary_material.pdf).

The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio were estimated according to Hooke’s law and the Voigt-Reuss-Hill (VRH) model. For hexagonal polycrystalline crystal:

B=[2(C11+C12)+4C13+C33]/9,

G=(C11+C12+2C33−4C13+12C44+12C66)/30,

E=9BG/(3B+G),

ν=(3B−2G)/2(3B+G),

The Vickers hardness (HV) was calculated according to the empirical formula: HV= 2(K^2 G)0.585−3,

K=G/B

So, we obtained that the new Mo10Ni3C3B phase has a lower hardness and is able to decrease the hardness of the whole material.

Ratio B/G is an indicator for ductility properties.

Bond analysis using electron localization functions (provided in VASP) allowed us to define the nature of the bonding in considered phases.

Covalent bonding means stronger hardness and metallic bonding - more ductility/plasticity.

Also, it is important to analyze the anisotropy factors. That will be able to undercover different useful things.

If you have any questions, do not hesitate to ask me =)

@Hasan Al Banna interesting perspective. It can be that an excess of hydrazine prevents the formation of dimer.