Olivier C. Gagné

Olivier C. Gagné
Carnegie Institution for Science · Geophysical Laboratory

Ph.D. Crystal Chemistry

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102
Publications
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828
Citations
Citations since 2017
73 Research Items
799 Citations
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2017201820192020202120222023050100150200
2017201820192020202120222023050100150200
2017201820192020202120222023050100150200

Publications

Publications (102)
Article
Full-text available
Published two-body bond-valence parameters for cation–oxygen bonds have been evaluated via the root mean-square deviation (RMSD) from the valence-sum rule for 128 cations, using 180 194 filtered bond lengths from 31 489 coordination polyhedra. Values of the RMSD range from 0.033–2.451 v.u. (1.1–40.9% per unit of charge) with a weighted mean of 0.17...
Article
Full-text available
Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a p...
Article
Full-text available
The milarite structure-type has an uncommonly large number of distinct mineral species (23 at present). Here we explore this structure type from the point of view of possible root-charge arrangements and endmember compositions. Enumeration shows that there are 34 distinct root-charge arrangements with Si ¼ 12 apfu and 39 distinct root-charge arrang...
Article
Full-text available
The scarcity of nitrogen in Earth’s crust, combined with challenging synthesis, have made inorganic nitrides a relatively unexplored class of compounds compared to their naturally abundant oxide counterparts. To facilitate exploration of their compositional space via a priori modeling, and to help a posteriori structure verification not limited to...
Article
Full-text available
Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids Bond-length distributions are examined for 63 transition metal ions bonded to O 2À in 147 configurations, for 7522 coordination polyhedra and 41 488 bond distances, providing b...
Preprint
The scarcity of nitrogen in Earth’s crust, combined with challenging synthesis, have made inorganic nitrides a relatively-unexplored class of compounds compared to their naturally-abundant oxide counterparts. To facilitate exploration of their compositional space via a priori modeling, and to help a posteriori structure verification not limited to...
Preprint
Bond-length distributions are examined for 63 transition-metal ions bonded to O2- in 147 configurations, for 7522 coordination polyhedra and 41,488 bond distances, providing baseline statistical knowledge of bond lengths for transi-tion metals bonded to O2-. A priori bond valences are calculated for 140 crystal structures containing 266 coordinatio...
Article
Full-text available
Large and growing data resources on the diversity, distribution, and properties of minerals are ushering in a new era of data-driven discovery in mineralogy. The most comprehensive international mineral database is the IMA database, which includes information on more than 5400 approved mineral species and their properties, and the mindat.org data s...
Article
Full-text available
Within the framework of the bond-valence model, one may write equations describing the valence-sum rule and the loop rule in terms of the constituent bond valences. These are collectively called the network equations, and can be solved for a specific bond topology to calculate its a priori bond valences. A priori bond valences are the ideal values...
Article
In this issue This New Mineral Names has entries for 23 new minerals, including alpeite, ammoniozippeite, batagayite, centennialite, dagenaisite, davidsmithite, epifanovite, ferro-tschermakite, greenlizardite, grootfonteinite, janchevite, javorieite, kampelite, roymillerite, tredouxite, vanadio-pargasite, and wilancookite. Included also is a series...
Article
Full-text available
Empirical electronic polarizabilities allow the prediction of total mineral polarizabilities and mean refractive indices of the vast majority of minerals and synthetic oxides. However, deviations from the valence-sum rule at cations in some minerals are associated with large deviations of observed from calculated total polarizabilities. We have ide...
Article
Full-text available
Bond-length distributions have been examined for 33 configurations of the metalloid ions and 56 configurations of the post-transition metal ions bonded to oxygen, for 5279 coordination polyhedra and 21 761 bond distances for the metalloid ions, and 1821 coordination polyhedra and 10 723 bond distances for the post-transition metal ions. For the met...
Article
Full-text available
Bond-length distributions are examined for three configurations of the H + ion, 16 configurations of the group 14-16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen, for 223 coordination polyhedra and 452 bond distances for the H + ion, 5957 coordination polyhedra and 22 784 bond distances for the group 14-16 non-metal...
Article
Full-text available
Bond-length distributions have been examined for 33 configurations of the metalloid ions and 56 configurations of the post-transition metal ions bonded to oxygen, for 5279 coordination polyhedra and 21 761 bond distances for the metalloid ions, and 1821 coordination polyhedra and 10 723 bond distances for the post-transition metal ions. For the met...
Article
Full-text available
Bond-length distributions have been examined for 84 configurations of the lanthanide ions and 22 configurations of the actinide ions bonded to oxygen, for 1317 coordination polyhedra and 10 700 bond distances for the lanthanide ions, and 671 coordination polyhedra and 4754 bond distances for the actinide ions. A linear correlation between mean bond...
Article
Full-text available
Bond-length distributions are examined for three configurations of the H⁺ ion, 16 configurations of the group 14–16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen, for 223 coordination polyhedra and 452 bond distances for the H⁺ ion, 5957 coordination polyhedra and 22 784 bond distances for the group 14–16 non-metal i...
Preprint
Full-text available
i>A priori bond-valences and bond-lengths are calculated for a series of rock-forming minerals. Comparison of a priori and observed bond-lengths allows structural strain to be assessed for those minerals.
Preprint
i>A priori bond-valences and bond-lengths are calculated for a series of rock-forming minerals. Comparison of a priori and observed bond-lengths allows structural strain to be assessed for those minerals.
Article
Full-text available
Variations in mean bond length are examined in oxide and oxysalt crystals for 55 cation configurations bonded to O ²⁻ . Stepwise multiple regression analysis shows that mean bond length is correlated to bond-length distortion in 42 ion configurations at the 95% confidence level, with a mean coefficient of determination (〈 R² 〉) of 0.35. Previously...
Article
Full-text available
New and updated Lewis acid strengths are listed for 135 cations bonded to oxygen for use with published Lewis base strengths. A strong correlation between Lewis acid strength and ionization energy is shown, and correlation with electronegativity is confirmed.
Article
This New Mineral Names has entries for nine new minerals, including andychristyite, crimsonite, ferro-ferri-hornblende, kummerite, kuratite, oscarkempffite, oxo-mangani-leakeite, pauladamsite, and penberthycroftite. # Andychristyite* {#article-title-2} A.R. Kampf, M.A. Cooper, S.J. Mills, R.M. Housley and G.R. Rossman (2016) Lead-tellurium oxysal...
Article
Full-text available
Variations in mean bond length are examined in oxide and oxysalt crystals for 55 cation configurations bonded to O 2À. Stepwise multiple regression analysis shows that mean bond length is correlated to bond-length distortion in 42 ion configurations at the 95% confidence level, with a mean coefficient of determination (hR 2 i) of 0.35. Previously p...
Article
This New Mineral Names has entries for eight new minerals, including albertiniite, bosiite, coldwellite, ferrivauxite, hydroterskite, katiarsite, meerschautite, and tavagnascoite. # Albertiniite* {#article-title-2} P. Vignola, G.D. Gatta, N. Rotiroti, P. Gentile, F. Hatert, M. Baijot, D. Bersani, A. Risplendente, and A. Pavese (2016) Albertiniite...
Preprint
Bond-length distributions are examined for three configurations of the H+ ion, sixteen configurations of the group 14-16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen. Lone-pair stereoactivity for ions bonded to O<sup>2-</sup> is discussed, as well as the polymerization of the PO<sub>4</sub> group.
Preprint
Bond-length distributions are examined for thirty-three configurations of the metalloid ions and fifty-six configurations of the post-transition-metal ions bonded to oxygen. Lone-pair stereoactivity is discussed.
Preprint
Variations in mean bond-length are examined in oxide and oxysalt crystals for 55 cation configurations bonded to oxygen. The assignment of a coordination-based radius to oxygen is found not to be supported by experimental data.
Article
Full-text available
The milarite structure-type has an uncommonly large number of distinct mineral species (23 at present). Here we explore this structure type from the point of view of possible root-charge arrangements and endmember compositions. Enumeration shows that there are 34 distinct root-charge arrangements with Si ¼ 12 apfu and 39 distinct root-charge arrang...
Article
Full-text available
The milarite structure-type has an uncommonly large number of distinct mineral species (23 at present). Here we explore this structure type from the point of view of possible root-charge arrangements and endmember compositions. Enumeration shows that there are 34 distinct root-charge arrangements with Si ¼ 12 apfu and 39 distinct root-charge arrang...
Article
This New Mineral Names has entries for 16 new minerals, including backite, bluestreakite, carducciite, chrysothallite, eckerite, emmerichite, ferribushmakinite, ferro-ferri-nyboite, galloplumbogummite, hlousěkite, hydroxylwagnerite, ishiharaite, mellizinkalite, peterandresenite, popovite, and yurmarinite. # Backite* {#article-title-2} K.T. Tait,...
Article
Full-text available
Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a p...

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Projects (2)
Project
Many crystal structures have been refined in the past 100 years, and a large amount of information concerning interatomic distances in the solid state is available. In the 1960s and 1970s, a considerable amount of work was done trying to understand the reasons underlying variations in mean bond-length in crystals. This resulted from the improving precision of structure refinements which began showing variations in mean bond-length that significantly exceeded experimental error. Several factors were examined as possible sources of this variation, and many studies were reported as ‘reasonably successful’ in correlating variation in mean bond length with one or more possible causal factors, e.g. variation in mean coordination number of the bonded anions, variation in mean electronegativity of the next-nearest-neighbour cations, dispersion of bond lengths about their mean value (distortion). However, these studies were typically limited to a single configuration of the oxidation state and coordination number of an ion, and often consisted of few data. Since then, the proliferation and increasing efficiency of single-crystal diffractometers have produced a large amount of crystal-structure data, and the advent of data bases (particularly the ICSD: Inorganic Crystal Structure Database) has provided a major opportunity to examine factors affecting the variation in individual and mean bond-lengths with a large amount of data. An advantage of working with a large number of ion pairs and a large amount of data is that it allows examination of subtle differences between the shapes of various distributions (e.g. bond-length distributions, mean-bond-length distributions) for various configurations of ions, which reflect differences in their bonding behaviour. These differences typically arise from either structural and/or electronic effects, and are well known for extreme examples such as [6]-coordinated Cu2+ and [6]-, [7]- and [8]-coordinated U6+; however, more subtle deviations from unimodality are to be expected for the bond-length distributions of other ion configurations that are involved in related electronic or structural effects. The motivation for this work is twofold: (1) The factors that affect bond distances are of continuing interest to all who work on crystal structures and their properties, and a comprehensive analysis of all the data should lead to increased understanding of those factors. In addition, a comprehensive knowledge of the observed variation in bond lengths is critically important in assessing the validity of computational results on possible atomic arrangements and identifying unusual stereochemical features in newly solved or refined crystal structures.
Project
The definition of an end member (Hawthorne, 2002), knowledge of a crystal-structure arrangement, and knowledge of the set of ions possible for that structure type allows combinatorial evaluation of all possible end-member compositions for that particular structure type. Comparison of all published chemical analyses of this structure type with the possible end-member compositions identifies new minerals within the group. Thus for the milarite structure type (Gagne & Hawthorne, Can.Min. in press), this procedure resulted in 6-8 examples which deserve to be described as new mineral species. Similarly, chemographic analysis of the hyalotekite structure and examination of compositions in the literature (work in progress) show at least one composition which deserves to be described as a new mineral species of the hyalotekite group. This procedure of "chemographic exploration of a structure type" complements the program of approval of mineral groups by IMA-CNMMN in identifying compositions that deserve "new mineral" status but have not hitherto been recognized as such. Such structure types can also be examined by ab-initio bond-valence calculations (Gagne & Hawthorne, Can.Min. in press) and issues of strain in the structure, and its effect on chemical composition, can be examined.