Crystal-chemical formulae for simple inorganic crystal structures

1980 ◽  
Vol 36 (1) ◽  
pp. 1-7 ◽  
Author(s):  
E. Parthé
Keyword(s):  
Crystal Structures ◽  
Crystal Chemical ◽  
Inorganic Crystal

scholarly journals Nomenclature of inorganic structure types. Report of the International Union of Crystallography Commission on Crystallographic Nomenclature Subcommittee on the Nomenclature of Inorganic Structure Types

1990 ◽  
Vol 46 (1) ◽  
pp. 1-11 ◽  
Author(s):  
J. Lima-de-Faria ◽  
E. Hellner ◽  
F. Liebau ◽  
E. Makovicky ◽  
E. Parthé
Keyword(s):  
Crystal Structures ◽  
Crystal Chemical ◽  
Practical Application ◽  
International Union ◽  
Inorganic Crystal ◽  
Inorganic Structure

Different degrees of similarity between inorganic crystal structures are defined concisely and examples are presented that illustrate their practical application. A notation giving the coordination of atoms is presented together with some basic rules for developing crystal-chemical formulae and the Bauverband description of inorganic structure types. Typical examples of the nomenclature are: pyrite Fe[6°]{g}[S2 (3;1)t ], [F(□2l) + F′FeS2Pa\bar 3; spinel Mg[4]AI2 [6]O4, ∞ 3[Mg[4t]lAl2 [6o]O4 [l,3;12co]], Fm 222 + D, T′ MgAI2O4 Fd\bar 3m.

The pseudomalachite-ludjibaite-reichenbachite conundrum: OD description

2019 ◽  
Vol 57 (5) ◽  
pp. 571-581
Author(s):  
Emil Makovicky
Keyword(s):  
Crystal Structures ◽  
Current Knowledge ◽  
The Other ◽  
Crystal Chemical ◽  
Layer System ◽  
Coordination Polyhedra

Abstract Crystal structures of the three polymorphs of Cu5(PO4)2(OH)4, namely pseudomalachite, ludjibaite, and reichenbachite, can be described as being composed of rods perpendicular to their crystal-chemical layering. Two different sorts of rods can be defined. Type 1 rods share rows of Cu coordination polyhedra, forming a series of slabs. Slab boundaries and slab interiors represent alternating geometric OD layers of two kinds, with layer symmetries close to P21/m and , which make up two different stacking schemes of geometric OD layers in the structures of ludjibaite and pseudomalachite. Such OD layers, however, are not developed in reichenbachite. Type 2 rods are defined as having columns of PO4 tetrahedra in the corners of the rods. In the Type 2 slabs composed of these rods, geometric Pg OD layers of glide-arrayed tetrahedra alternate with more complex OD layers; in ludjibaite this system of layers is oriented diagonally with respect to the Type 1 OD layer system. Two different OD stackings of Type 2 OD layers form the ludjibaite and reichenbachite structures but not that of pseudomalachite. Thus, ludjibaite might form disordered intergrowths with either of the other two members of the triplet but reichenbachite and pseudomalachite should not form oriented intergrowths. Current knowledge concerning formation of the three polymorphs is considered.

scholarly journals Crystal Chemical Relations in the Shchurovskyite Family: Synthesis and Crystal Structures of K2Cu[Cu3O]2(PO4)4 and K2.35Cu0.825[Cu3O]2(PO4)4

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 807
Author(s):  
Ilya V. Kornyakov ◽  
Sergey V. Krivovichev
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structural Complexity ◽  
Crystal Chemical ◽  
X Ray Diffraction ◽  
Complexity Measures ◽  
X Ray ◽  
The Family ◽  
Similarities And Differences ◽  
Related Compounds

Single crystals of two novel shchurovskyite-related compounds, K2Cu[Cu3O]2(PO4)4 (1) and K2.35Cu0.825[Cu3O]2(PO4)4 (2), were synthesized by crystallization from gaseous phase and structurally characterized using single-crystal X-ray diffraction analysis. The crystal structures of both compounds are based upon similar Cu-based layers, formed by rods of the [O2Cu6] dimers of oxocentered (OCu4) tetrahedra. The topologies of the layers show both similarities and differences from the shchurovskyite-type layers. The layers are connected in different fashions via additional Cu atoms located in the interlayer, in contrast to shchurovskyite, where the layers are linked by Ca2+ cations. The structures of the shchurovskyite family are characterized using information-based structural complexity measures, which demonstrate that the crystal structure of 1 is the simplest one, whereas that of 2 is the most complex in the family.

scholarly journals Correction to Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

2021 ◽  
Author(s):  
Hillary Pan ◽  
Alex M. Ganose ◽  
Matthew Horton ◽  
Muratahan Aykol ◽  
Kristin Persson ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Coordination Number ◽  
Prediction Algorithms ◽  
Inorganic Crystal

scholarly journals The Principle of Maximal Simplicity for Modular Inorganic Crystal Structures

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1472
Author(s):  
Sergey V. Krivovichev
Keyword(s):  
Crystal Structures ◽  
Structure Prediction ◽  
Structural Information ◽  
Structural Complexity ◽  
Configurational Entropy ◽  
Sensu Stricto ◽  
Least Action ◽  
Inorganic Crystal ◽  
Principle Of Least Action ◽  
Structure Description

Modularity is an important construction principle of many inorganic crystal structures that has been used for the analysis of structural relations, classification, structure description and structure prediction. The principle of maximal simplicity for modular inorganic crystal structures can be formulated as follows: in a modular series of inorganic crystal structures, the most common and abundant in nature and experiments are those arrangements that possess maximal simplicity and minimal structural information. The latter can be quantitatively estimated using information-based structural complexity parameters. The principle is applied for the modular series based upon 0D (lovozerite family), 1D (biopyriboles) and 2D (spinelloids and kurchatovite family) modules. This principle is empirical and is valid for those cases only, where there are no factors that may lead to the destabilization of simplest structural arrangements. The physical basis of the principle is in the relations between structural complexity and configurational entropy sensu stricto (which should be distinguished from the entropy of mixing). It can also be seen as an analogy of the principle of least action in physics.

Basic Inorganic Crystal Structures and Materials

2008 ◽  
pp. 364-396
Author(s):  
Wai-Kee Li ◽  
Gong-Du Zhou ◽  
Thomas Chung Wai Mak
Keyword(s):  
Crystal Structures ◽  
Inorganic Crystal

Neural network investigation of borate crystal properties

2002 ◽  
Vol 217 (5) ◽  
Author(s):  
M. J. Barber ◽  
P. Becker
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Artificial Neural Networks ◽  
Crystal Structures ◽  
Chemical Properties ◽  
Crystal Chemical ◽  
Borate Crystal ◽  
Crystal Properties ◽  
Artificial Neural

AbstractCorrelations between crystal chemical properties of anhydrous oxoborate crystals wereanalysed using artificial neural networks. Using structuralproperties of oxoborate crystal structures described inthe literature, we developed several neural network modelsthat capture statistical relations between crystalchemical properties of the anhydrous oxoborates from the existingdata sets. This indicates the suitability of neural networks forthe prediction of structural propertiesof crystals.

Ladders of information: what contributes to the structural complexity of inorganic crystals

2018 ◽  
Vol 233 (3-4) ◽  
pp. 155-161 ◽  
Author(s):  
Sergey V. Krivovichev
Keyword(s):  
Crystal Structures ◽  
Inorganic Compounds ◽  
Structural Complexity ◽  
Unit Cell ◽  
Shannon Information ◽  
Topological Complexity ◽  
Crystal Chemical ◽  
Quantitative Estimates ◽  
Hydration State ◽  
Inorganic Crystals

AbstractComplexity is one of the important characteristics of crystal structures, which can be measured as the amount of Shannon information per atom or per unit cell. Since complexity may arise due to combination of different factors, herein we suggest a method of ladder diagrams for the analysis of contributions to structural complexity from different crystal-chemical phenomena (topological complexity, superstructures, modularity, hydration state, etc.). The group of minerals and inorganic compounds based upon the batagayite-type [M(TO4)ϕ] layers (M=Fe, Mg, Mn, Ni, Zn, Co; T=P, As; ϕ=OH, H2O) is used as an example. It is demonstrated that the method allows for the quantitative estimates of various contributions to the complexity of the whole structure.

Cellular automata modeling of complex inorganic crystal structures

2010 ◽  
Vol 66 (a1) ◽  
pp. s40-s40
Author(s):  
Sergey V. Krivovichev ◽  
Vladislav V. Gurzhiy ◽  
Ivan G. Tananaev ◽  
Boris F. Myasoedov
Keyword(s):  
Cellular Automata ◽  
Crystal Structures ◽  
Inorganic Crystal

Anti-KSbF6 structure of CaTbF6 and CdTbF6: a confirmation of the singular crystal chemistry of Tb4+ in fluorides

2005 ◽  
Vol 61 (1) ◽  
pp. 1-10 ◽  
Author(s):  
Michaël Josse ◽  
Marc Dubois ◽  
Malika El-Ghozzi ◽  
Joël Cellier ◽  
Daniel Avignant
Keyword(s):  
Crystal Structures ◽  
Three Dimensional ◽  
Chemical Properties ◽  
Neutron Powder Diffraction ◽  
Fluoride Ion ◽  
Crystal Chemical ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Neutron Powder Diffraction Data ◽  
Simple Cubic

The crystal structures of two new tetravalent terbium fluorides, CaTbF6 and CdTbF6, have been determined from X-ray and neutron powder diffraction data. The title compounds exhibit an anti-KSbF6 structure, the three-dimensional framework of which is built of [TbF6]2− chains of edge-sharing dodecahedra further linked, by sharing corners, to isolated [MF6]4− octahedra (M = Ca, Cd). The mechanism of the anionic sublattice rearrangement when going from KSbF6 to CaTbF6 is described and related to a simple cubic fluoride-ion packing. Comparison with the crystal structures of β-BaTbF6 and other representatives of the M II M^{\prime \rm IV}F6 family allows the singular crystal-chemical properties of some fluoroterbates to be emphasized.

Sign in / Sign up

Export Citation Format

Share Document