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Crystal Structure – Idealised

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Introduction to Structural Chemistry

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Abstract

Crystal structures of elements and inorganic compounds, as determined mainly by X-ray diffraction, are systematically reviewed, paying special attention to variable-pressure polymorphism. At ambient conditions, most metals have simple close-packed structures, elemental non-metals form open-framework or molecular crystals. On compression, the latter show strengthening of intermolecular and weakening of intramolecular interactions, leading to cluster, polymeric and ultimately metallic structures, although the predicted close-packed metallic hydrogen remains elusive. On the contrary, main-group metals pass through structures with lower coordination numbers, often of great complexity, due to rearrangement of their electron shells. Structures of binary and ternary compounds are classified by structural types, they can be rationalized in terms of bond valences related to bond distances, and the dependence of the latter on the coordination numbers. The concept of effective (non-integer) coordination number is useful to describe distorted structures. Structures of silicates are governed by silica chains accommodating to large cations.

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Notes

  1. 1.

    From ‘wurtzite’, because this form stands in the same relation to cubic diamond as wurtzite does to zinc blende.

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Authors and Affiliations

  1. Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences, Academician Osipyan str. 8, 142432, Chernogolovka, Moscow Region, Russia

    Prof. Stepan S. Batsanov

  2. Chemistry Department, Durham University, Science Site, South Road, DH1 3LE, Durham, United Kingdom

    Andrei S. Batsanov Ph.D.

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  1. Prof. Stepan S. Batsanov
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Correspondence to Stepan S. Batsanov .

Appendices

Appendix

5.1.1 Supplementary Tables

Table S5.1 Variation of bond lengths in structures of condensed halogens under heating
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Table S5.2 M–X distances (Å) in structures of the NiAs, TiP (*) and MnP (**) types
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Table S5.3 M–X distances (Å) in structures of the CdX2 type
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Table S5.4 M–X distances (Å) in structures of the FeS2 type [5.14]
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Table S5.5 Interatomic distances (Å) in structures of the AlB2 type
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Table S5.6 Interatomic distances (Å) in structures of the ScF3 and FeF3 types
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Table S5.7 Interatomic distances (Å) in structures of the FeCl3 and AlCl3 types [5.25–5.27]
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Table S5.8 Distances (Å) M–X in structures of the UI3 type
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Table S5.9 Distances (Å) M–X in structures of the UCl3 type
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Table S5.10 Averaged distances (Å) M–X in structures of the YF3 type
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Table S5.11 Distances (Å) M–X in structures of the LaF3 type
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Table S5.12 Distances (Å) M–X in structures of the Th3P4 type
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Table S5.13 Distances (Å) in coordinates of the X–M–Y type
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Table S5.14 Distances (Å) in coordinates of the XI–M–XII type
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Table S5.15 Changes of bond lengths (Å) in complexes under variation of cations
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Table S5.16 Bond lengths (Å) in ternary compounds and initial halides and oxides
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Batsanov, S., Batsanov, A. (2012). Crystal Structure – Idealised. In: Introduction to Structural Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-4771-5_5

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