A new approach to crystal-structure prediction

Gagné, Olivier Charles; Hawthorne, Frank C.

doi:10.1107/s0108767311099132

Cited by 60 publications

(238 citation statements)

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“…Thus [8] Bi 3+ compares very well with [6] I 5+ ($ 40 coordination polyhedra for the same level of agreement for grand mean bond lengths, and only two coordination polyhedra for skewness and kurtosis; Gagné & Hawthorne, 2018) despite significantly weaker bond strengths, due to the overwhelming effect of lone-pair stereoactivity on the bond-length distributions of these ions. For [4] Si 4+ , more data is needed than for [4] S 6+ (approximately five coordination polyhedra; Gagné & Hawthorne, 2018) for a reliable value of the grand mean bond length, probably due to the formation of relatively weaker bonds. However, significantly less data are needed for [4] Si 4+ in comparison to [4] S 6+ ($ 300 coordination polyhedra; Gagné & Hawthorne, 2018) to obtain reliable values of skewness and kurtosis.…”

Section: Figurementioning

confidence: 64%

“…This analysis is summarized in the previous paper of this series (Gagné & Hawthorne, 2018). As we did for the non-metal ions with lone-pair stereoactive electrons, here we derive coordination polyhedra using the method described by Gagné & Hawthorne (2016a), which leads to the inclusion of all interatomic distances in the first coordination shell of the cations. This method leads to observed coordination numbers up to [12] for four lone-pair stereoactive cations, Tl + , Pb 2+ , Bi 3+ and Te 4+ , and to coordination numbers up to [14] for Ba 2+ , [15] for K + , [18] for Rb + , and [20] for Cs + (Gagné & Hawthorne, 2016a).…”

Section: Coordination Numbermentioning

confidence: 99%

“…For [4] Si 4+ , more data is needed than for [4] S 6+ (approximately five coordination polyhedra; Gagné & Hawthorne, 2018) for a reliable value of the grand mean bond length, probably due to the formation of relatively weaker bonds. However, significantly less data are needed for [4] Si 4+ in comparison to [4] S 6+ ($ 300 coordination polyhedra; Gagné & Hawthorne, 2018) to obtain reliable values of skewness and kurtosis.…”

Section: Figurementioning

confidence: 99%

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Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Gagné¹,

Hawthorne²

2017

Preprint

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Section: Figurementioning

confidence: 64%

Section: Coordination Numbermentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

See 1 more Smart Citation

Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Gagné¹,

Hawthorne²

2017

Preprint

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“…From GO to FGS‐1000, remarkably decreased oxygen atomic contents from 30.47% to 0.7% are calculated and depicted in Figure f. Additionally, due to the higher binding energy of C = O bonds, the ratio of C = O groups among all oxygen functional groups for each sample increases with the rise of treatment temperature, showing a high retention around 80% for C = O groups after the second step of heat treatment . Among the FGS samples, FGS‐700 possesses the highest amount of C = O groups.…”

Section: Resultsmentioning

confidence: 96%

Surface‐Dominated Sodium Storage Towards High Capacity and Ultrastable Anode Material for Sodium‐Ion Batteries

Luo

Guo

et al. 2018

Adv Funct Materials

148

104

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The development of sodium-ion batteries is hindered by the poor Na + transport kinetics and structural instability of electrode materials during Na + intercalation/deintercalation. In this work, surface-dominated Na storage is demonstrated on the oxygen-functionalized graphene nanosheets (FGS) with fast surface redox reaction and robust structural stability. The FGS samples with tunable oxygen contents and species are fabricated via a two-step thermal exfoliation method from graphite oxides. The surface-induced oxygen functional groups can serve as the surface-redox sites for the FGS electrode, attaining a high specific capacity of 603 mAh g −1 at a current density of 0.05 A g −1 , excellent rate capability (214 mAh g −1 at 10 A g −1 ), and ultrastable cycling stability (capacity retention close to 100% after 10 000 cycles at 5 A g −1 ). Even at a slow scan rate of 0.1 mV s −1 for cyclic voltammetry, about 67.7% capacity is contributed from the surface adsorption/desorption and surface-redox reaction, suggesting surface-dominated Na storage for the FGS-700 (FGS sample obtained at 700 °C) electrode. The present work demonstrates that the surface oxygen functionalization is an effective strategy to develop high-performance graphene-based anodes due to the surface-dominated Na storage with improved reaction kinetics and suppressed structural variation.

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“…The coordination number of Na is not easy to determine. <Na-O> distances for coordination numbers [7], [8] and [9] are all ~0.1 Å larger that the corresponding grand <Na-O> distances given by Gagné & Hawthorne (2016b) for ordered mineral and inorganic crystal-structures. Here we will calculate the a priori bond-valences for Na coordination numbers [7], [8] and [9] to see how sensitive the calculations are to different choices of coordination number.…”

Section: Albitementioning

confidence: 99%

A Priori Bond-Valence and Bond-Length Calculations in Rock-Forming Minerals

Gagné¹,

Mercier²,

Hawthorne³

2018

Preprint

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Synopsis 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.Abstract 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 of bond strengths intrinsic to a given bond topology that depend strictly on the formal valences (oxidation state) of the ion at each site in the structure, and the bond-topological characteristics of the structure (i.e., the ion connectivity). The a priori bond-valences are calculated for selected rock-forming minerals, beginning with a simple example (spinel, = 1.379 bits/atom) and progressing through a series of gradually more complex minerals (grossular, diopside, forsterite, fluoro-phlogopite, phlogopite, fluoro-tremolite, tremolite, albite) to finish with epidote ( = 4.187 bits/atom). The effects of weak bonds (hydrogen bonds, long between the a priori and observed bond-lengths is small, whereas for cations of low Lewis acidity, the range of differences between the a priori and observed bond-lengths is large. These calculations allow assessment of the strain in a crystal structure and provide a way to examine the effect of bond topology on variation in observed bond-lengths for the same ion-pair in different bond topologies.

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A new approach to crystal-structure prediction

Cited by 60 publications

References 0 publications

Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Surface‐Dominated Sodium Storage Towards High Capacity and Ultrastable Anode Material for Sodium‐Ion Batteries

A Priori Bond-Valence and Bond-Length Calculations in Rock-Forming Minerals

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