Extended bond-valence model as a tool for designing topology of inorganic crystal structures

2001 ◽  
Vol 216 (1) ◽  
Author(s):  
Vadim S. Urusov
Keyword(s):  
Experimental Data ◽  
Bond Valence ◽  
Minimum Size ◽  
Inorganic Substance ◽  
Coordination Numbers ◽  
Inorganic Crystal ◽  
Simple Rules ◽  
Bond Distortion ◽  
Bond Valence Model ◽  
Average Bond

AbstractThe 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 Al

Bond-valence parameters for ammonium–anion interactions

2000 ◽  
Vol 56 (4) ◽  
pp. 565-569 ◽  
Author(s):  
Lourdes García-Rodríguez ◽  
Ángeles Rute-Pérez ◽  
José Ramón Piñero ◽  
Cristina González-Silgo
Keyword(s):  
Bond Valence ◽  
Ammonium Ion ◽  
Ion Interactions ◽  
Inorganic Crystal ◽  
Reasonable Range ◽  
Structural Database ◽  
Crystal Structural ◽  
Expected Values ◽  
Bond Valence Model ◽  
Good Agreement

Bond-valence parameters r 0 and b, relating bond valence and bond length, are calculated for interactions between the ammonium ion and anions X = O, F, Cl. Searches in the Cambridge Structural Database (CSD) and in the Inorganic Crystal Structural Database (ICSD) were performed to obtain the lengths of NH4 +...X contacts for ammonium ion environments in different structures. The procedure, which represents an extension of previous methods, allows certain environments to be rejected and enables the calculation of r 0 and b from a reasonable range of interaction distances. Results are in very good agreement with the expected values on the basis of the assumed bond-valence model and their overall applicability to ammonium ion interactions is discussed.

Crystallochemical analysis of the crystal structure of PbGa2S4: the bond valence model

2016 ◽  
Vol 39 (0) ◽  
pp. 7-11
Author(s):  
А. Я. Штейфан ◽  
В. І. Сідей ◽  
І. І. Небола ◽  
І. П. Студеняк
Keyword(s):  
Crystal Structure ◽  
Bond Valence ◽  
Bond Valence Model ◽  
Crystallochemical Analysis

scholarly journals Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

2015 ◽  
Vol 17 (38) ◽  
pp. 25014-25026 ◽  
Author(s):  
Fahri Alkan ◽  
C. Dybowski
Keyword(s):  
Chemical Shift ◽  
Quantum Chemistry ◽  
Principal Components ◽  
Bond Valence ◽  
Cluster Models ◽  
Magnetic Shielding ◽  
Heavy Nuclei ◽  
Chemical Shift Tensors ◽  
Accurate Computation ◽  
Bond Valence Model

Accurate computation of 207Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.

scholarly journals Coordination Numbers of Bivalent Ions in Organic Solvents

2021 ◽  
Vol 95 (10) ◽  
pp. 2059-2064
Author(s):  
M. A. Orekhov
Keyword(s):  
Experimental Data ◽  
Theoretical Model ◽  
Molecular Dynamic ◽  
Coordination Number ◽  
Organic Solvents ◽  
Organic Molecule ◽  
Dynamic Models ◽  
Coordination Numbers ◽  
A Value ◽  
Bivalent Ions

Abstract Molecular dynamic models are created for properties of bivalent ions in organic solvents. It is shown that molecules of the considered solvents bound to ions via oxygen atoms. A theoretical model is developed that describes the ion coordination number. The coordination number in this model is determined by the ratio between the sizes of the ion and the atom organic molecule bound to it. It is shown that the coordination number depends weakly on the solvent and strongly on the type of ion. A value of 0.13 nm is obtained for the effective size of an oxygen atom bound to a bivalent ion. The constructed theoretical model agrees with the results from molecular dynamic calculations and the available experimental data.

VALMAP2.0: contour maps using the bond-valence-sum method

1999 ◽  
Vol 32 (2) ◽  
pp. 341-344 ◽  
Author(s):  
Javier González-Platas ◽  
Cristina González-Silgo ◽  
Catalina Ruiz-Pérez
Keyword(s):  
Arbitrary Point ◽  
Bond Valence ◽  
Steric Effects ◽  
Contour Map ◽  
Structural Investigations ◽  
Disorder Phase Transition ◽  
Contour Maps ◽  
Bond Valence Sum ◽  
Bond Valence Model ◽  
Microsoft Windows

VALMAP2.0 is a Microsoft-Windows-based program designed to assist material scientists in accurate structural investigations. The aim ofVALMAPis to calculate the sum of bond valences that a particular atom would have if it were placed at any arbitrary point in the crystal. By movement of this atom through all possible points, its valence-sum contour map can be displayed. Parameters of the bond-valence model are available and may be modified. The program was tested in a number of cases and two examples of applications are reported: (i) finding probable atom sites in crystal structures; (ii) displacive and order–disorder phase transition mechanisms, analysing steric effects.

A revisit of the bond valence model makes it universal

2020 ◽  
Vol 22 (25) ◽  
pp. 13839-13849 ◽  
Author(s):  
Elena Levi ◽  
Doron Aurbach ◽  
Carlo Gatti
Keyword(s):  
Quantum Chemistry ◽  
Chemical Bond ◽  
Bond Valence ◽  
Bond Orders ◽  
Chemistry Data ◽  
Bond Valence Model

The application of Pauling's principles to any type of chemical bond can be validated using recent quantum chemistry data (bond orders), thus making them universal.

Influence of polyhedron distortions on calculated bond-valence sums for cations with one lone electron pair

2007 ◽  
Vol 63 (2) ◽  
pp. 216-228 ◽  
Author(s):  
X. Wang ◽  
F. Liebau
Keyword(s):  
Periodic System ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Bond Valence ◽  
Correlation Equations ◽  
Coordination Polyhedra ◽  
Absolute Value ◽  
Whole Number ◽  
Correlation Parameters ◽  
Bond Valence Model

In the present bond-valence model (BVM), the bond-valence parameters r 0 and b are, in general, supposed to be constant for each A–X pair and equal to 0.37 Å for all A–X pairs, respectively. For [A i (X j ) n ] coordination polyhedra that do not deviate strongly from regularity, these suppositions are well fulfilled and calculated values for the bond-valence sums (BVS) i are nearly equal to the whole-number values of the stoichiometric valence. However, application of the BVM to 2591 [L i (X j ) n ] polyhedra, where L are p-block cations, i.e. cations of the 13th to 17th group of the periodic system of elements, with one lone electron pair and X = O−II, S−II and Se−II, shows that r 0i values of individual [LX n ] polyhedra are correlated with the absolute value |Φ i | of an eccentricity parameter, Φ i , which is higher for more distorted [LX n ] polyhedra. As a consequence, calculated (BVS) i values for these polyhedra are also correlated with |Φ i |, rather than being numerically equal to the stoichiometric valence of L. This is interpreted as the stereochemical influence of the lone electron pair of L. It is shown that the values of the correlation parameters and the R 2 values of the correlation equations depend on the position of the L cation in the periodic system of elements, if the correlations are assumed to be linear. This observation suggests that (BVS) L describes a chemical quantity that is different from the stoichiometric valence of L.

Sign in / Sign up

Export Citation Format

Share Document