Extended bond-valence model as a tool for designing topology of inorganic crystal structures
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Vadim S. Urusov
Abstract
The simple rules, based on the bond-valence matching and coordination numbers balance, are extended to minimum-size polyhedral cluster in order to describe all probable bonding topologies for a given inorganic substance. This approach, referred to as the Extended Bond-Valence Model (EBVM), allows one to construct the corresponding connectivity matrices and then to calculate predicted bond valences and bond lengths. The subsequent estimates of individual and average bond distortion indices make it possible to select most probable bonding geometry and compare it with experimental data, whenever feasible. The EBVM approach is applied to predict the bonding topologies of Al2SiO5 polymorphs and hypothetical structures for all allowable coordination environments of cations and anions.
© 2001 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- Space-group determination of cubic and its superlattice-ordered rhombohedral phases of Zn63Mg23Er14 using the convergent-beam electron diffraction method
- Application of simulated annealing approach for structure solution of molecular crystals from X-ray laboratory powder data
- Extended bond-valence model as a tool for designing topology of inorganic crystal structures
- Harmonic and anharmonic thermal vibrations in cubic ZnSe
- New phases in the Na3PO4-Mg3(PO4)2 binary quenched from 1000 °C
- Zinnhalogenverbindungen. II. Die Molekül- und Kristallstrukturen von Zinn(IV)-bromid und -iodid
- The argyrodite γ-Ag9AlSe6: a non-metallic filled Laves phase
- Domain structure and refinement of the triclinic superstructure of 1T-TaSe2 by single crystal X-ray diffraction
- Crystal and molecular structures of norbornene
- Zinnhalogenverbindungen. III. Neuere Daten zur Kristall- und Molekülstruktur von Dimethylzinndichlorid, Me2SnCl2
- Synthesis and crystal structure of 2,3-bis[3-(2-pyridyl)pyrazol-1-yl]hydroquinone dihydrate at 158 K
- Decafluoroquarterphenyl - crystal and molecular structure solved from X-ray powder data
