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.

CHEMICAL BONDING BEHAVIORS OF N—H⋯O HYDROGEN BONDS OF ${\rm{NH}}_4^ + \cdots {\rm{O}}$ SYSTEMS IN INORGANIC CRYSTALS

2009 ◽  
Vol 23 (31n32) ◽  
pp. 3943-3950 ◽  
Author(s):  
FANGFANG ZHANG ◽  
DONGFENG XUE
Keyword(s):  
Valence Electron ◽  
Ammonium Ion ◽  
Hydrogen Atoms ◽  
Ion Interactions ◽  
Linear Relationships ◽  
Crystalline Environment ◽  
Original Length ◽  
Electron Distributions ◽  
Average Bond ◽  
Good Agreement

The original length d0 of N — H and H ⋯ O bonds in various inorganic [Formula: see text] systems was comprehensively studied from a chemical bond viewpoint. Two linear relationships between d0 and the average bond lengths of each [Formula: see text] system, d0, N - H , versus [Formula: see text] and d0, H ⋯ O versus [Formula: see text] were respectively established. It is indicated that d0 is affected by the crystalline environment evidently, therefore, the valence electron distribution of hydrogen atom which depends on the lengthening degree of the original bond length is strongly affected by the chemical environment of hydrogen atoms. The obtained valence electron distributions of hydrogen are in a good agreement with the bond valence sum rule, and their overall applicability to ammonium ion interactions was discussed.

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

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.

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.

scholarly journals X-ray Single-Crystal Structural Analysis of a Magnetically Oriented Monoclinic Microcrystal Suspension of α-Glycine

Crystals ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 561 ◽  
Author(s):  
Tatsuya Tanaka ◽  
Chiaki Tsuboi ◽  
Kazuaki Aburaya ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Susceptibility ◽  
Single Crystal ◽  
Magnetic Energy ◽  
Powder Sample ◽  
Single Crystal Structure ◽  
X Ray ◽  
Crystal Structural ◽  
The Relationship ◽  
Good Agreement

We previously reported on a method for X-ray single-crystal structure determination from a powder sample via a magnetically oriented microcrystal suspension (MOMS). The method was successfully applied to orthorhombic microcrystals (L-alanine, P212121). In this study, we apply this method to monoclinic microcrystals. Unlike most of the orthorhombic MOMSs, monoclinic MOMSs exhibit two or four orientations with the same magnetic energy (we refer to this as twin orientations), making data processing difficult. In this paper, we perform a MOMS experiment for a powder sample of monoclinic microcrystal (α-glycine, P21/n) to show that our method can also be applied to monoclinic crystals. The single-crystal structure determined in this work is in good agreement with the reported one performed on a real single crystal. Furthermore, the relationship between the crystallographic and magnetic susceptibility axes is determined.

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