Structure, Properties, and Bonding in Solid State Compounds

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Inorganic Solid-State Chemistry".

Deadline for manuscript submissions: closed (30 November 2019) | Viewed by 13851

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Guest Editor
Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Dresden, Germany
Interests: solid-state chemistry; materials research; crystal structure; band structure; electronic properties; chemical bonding; quantum chemistry; materials properties; structure–property relationship
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Special Issue Information

Dear Colleagues,

Can we understand the unique properties of diamonds without knowing about their crystal structure and chemical bonding? Why is α-quartz a commonly used piezoelectric material while β-quartz is unusable? Which compound is suitable as a ferroelectric actor, and which substance exhibits giant magnetoresistance? How can we trigger the critical field and temperature of a superconductor? What ingredients do we need for a Weyl semimetal? How can we design a topological insulator based on chemical knowledge, and what renders a compound suitable for spintronics, for energy conversion, and for gas separation or catalysis?

Materials’ properties depend on the interplay of the chemical composition and crystal structure of their underlying solid-state compounds, as well as of their chemical bonding and electronic features. Structure–property relationships are by no means an outdated topic. On the contrary, they contain the key ingredients necessary to understand and tailor materials’ properties for a broad variety of applications. Today’s sophisticated characterization techniques, modern computing power, and robust codes for quantum chemical calculations combined with innovative ideas lead to astonishing insights into solid-state matter and may pave the way for future technologies.

The current Special Issue of Inorganics entitled “Structure, Properties, and Bonding in Solid State Compounds” provides a unique forum that allows for the dissemination of results in research areas related to these topics. Scientists working in all fields of solid-state and materials chemistry are invited to use this unique opportunity for presenting their work.

Prof. Dr. Thomas Doert
Guest Editor

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Keywords

  • solid-state chemistry
  • materials research
  • crystal structure
  • band structure
  • electronic properties
  • chemical bonding
  • quantum chemistry
  • materials properties
  • structure–property relationship

Published Papers (4 papers)

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Research

12 pages, 7787 KiB  
Article
High-Pressure Modification of BiI3
by Ulrich Schwarz, Aron Wosylus, Marcus Schmidt, Lev Akselrud, Alim Ormeci, Michael Hanfland, Volker Hermann and Christine Kuntscher
Inorganics 2019, 7(12), 143; https://doi.org/10.3390/inorganics7120143 - 13 Dec 2019
Cited by 5 | Viewed by 3215
Abstract
Structural and optical properties as well as chemical bonding of BiI3 at elevated pressures are investigated by means of refinements of X-ray powder diffraction data, measurements of the optical absorption, and calculations of the band structure involving bonding analysis in real space. [...] Read more.
Structural and optical properties as well as chemical bonding of BiI3 at elevated pressures are investigated by means of refinements of X-ray powder diffraction data, measurements of the optical absorption, and calculations of the band structure involving bonding analysis in real space. The data evidence the onset of a phase transition from trigonal (hR24) BiI3 into PuBr3-type (oS16) BiI3 around 4.6 GPa. This high-pressure modification remains stable up to 40 GPa, the highest pressure of this study. The phase exhibits semiconducting properties with constantly decreasing band gap between 5 and 18 GPa. Above this pressure, the absorbance edge broadens significantly. Extrapolation of the determined band gap values implies a semiconductor to metal transition at approximately 35 GPa. The value is in accordance with subtle structural anomalies and the results of band structure calculations. Topological analysis of the computed electron density and the electron-localizability indicator reveal fingerprints for weak covalent Bi-I contributions in addition to dominating ionic interactions for both modifications. Full article
(This article belongs to the Special Issue Structure, Properties, and Bonding in Solid State Compounds)
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13 pages, 3719 KiB  
Article
Covalent Si–H Bonds in the Zintl Phase Hydride CaSiH1+x (x ≤ 1/3)
by Henry Auer, Fangshun Yang, Helen Y. Playford, Thomas C. Hansen, Alexandra Franz and Holger Kohlmann
Inorganics 2019, 7(9), 106; https://doi.org/10.3390/inorganics7090106 - 21 Aug 2019
Cited by 7 | Viewed by 3265
Abstract
The crystal structure of the Zintl phase hydride CaSiH≈4/3 was discussed controversially, especially with respect to the nature of the silicon-hydrogen interaction. We have applied X-ray and neutron powder diffraction as well as total neutron scattering on a deuterated sample, CaSiD1.1 [...] Read more.
The crystal structure of the Zintl phase hydride CaSiH≈4/3 was discussed controversially, especially with respect to the nature of the silicon-hydrogen interaction. We have applied X-ray and neutron powder diffraction as well as total neutron scattering on a deuterated sample, CaSiD1.1. Rietveld refinement (CaSiD1.1, Pnma, a = 14.579(4) Å, b = 3.8119(4) Å, c = 11.209(2) Å) and an analysis of the neutron pair distribution function show a silicon-deuterium bond length of 1.53 Å. The Si–H bond may thus be categorized as covalent and the main structural features described by a limiting ionic formula Ca2+H(Si)2/3(SiH)1/3. Hydrogen atoms decorating the ribbon-like silicon polyanion made of three connected zigzag chains are under-occupied, resulting in a composition CaSiH1.1. Hydrogen-poor Zintl phase hydrides CaSiH<1 with hydride ions in Ca4 tetrahedra only were found in an in situ neutron diffraction experiment at elevated temperature. Hydrogen (deuterium) uptake and release in CaSiDx (0.05 ≤ x ≤ 0.17) is a very fast process and takes less than 1 min to complete, which is of importance for possible hydrogen storage applications. Full article
(This article belongs to the Special Issue Structure, Properties, and Bonding in Solid State Compounds)
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11 pages, 2061 KiB  
Article
Revealing the Nature of Chemical Bonding in an ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Telluride
by Kai C. Göbgen, Kai S. Fries, Fabian C. Gladisch, Richard Dronskowski and Simon Steinberg
Inorganics 2019, 7(6), 70; https://doi.org/10.3390/inorganics7060070 - 31 May 2019
Cited by 12 | Viewed by 3245
Abstract
Although the electronic structures of several tellurides have been recognized by applying the Zintl-Klemm concept, there are also tellurides whose electronic structures cannot be understood by applications of the aforementioned idea. To probe the appropriateness of the valence-electron transfers as implied [...] Read more.
Although the electronic structures of several tellurides have been recognized by applying the Zintl-Klemm concept, there are also tellurides whose electronic structures cannot be understood by applications of the aforementioned idea. To probe the appropriateness of the valence-electron transfers as implied by Zintl-Klemm treatments of ALn2Ag3Te5-type tellurides (A = alkaline-metal; Ln = lanthanide), the electronic structure and, furthermore, the bonding situation was prototypically explored for RbPr2Ag3Te5. The crystal structure of that type of telluride is discussed for the examples of RbLn2Ag3Te5 (Ln = Pr, Nd), and it is composed of tunnels which are assembled by the tellurium atoms and enclose the rubidium, lanthanide, and silver atoms, respectively. Even though a Zintl-Klemm treatment of RbPr2Ag3Te5 results in an (electron-precise) valence-electron distribution of (Rb+)(Pr3+)2(Ag+)3(Te2−)5, the bonding analysis based on quantum-chemical means indicates that a full electron transfer as suggested by the Zintl-Klemm approach should be considered with concern. Full article
(This article belongs to the Special Issue Structure, Properties, and Bonding in Solid State Compounds)
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9 pages, 1912 KiB  
Article
Low-Temperature Ordering in the Cluster Compound (Bi8)Tl[AlCl4]3
by Maximilian Knies, Martin Kaiser, Mai Lê Anh, Anastasia Efimova, Thomas Doert and Michael Ruck
Inorganics 2019, 7(4), 45; https://doi.org/10.3390/inorganics7040045 - 27 Mar 2019
Cited by 7 | Viewed by 3624
Abstract
The reaction of Bi, BiCl3, and TlCl in the ionic liquid [BMIm]Cl·4AlCl3 (BMIm = 1-n-butyl-3-methylimidazolium) at 180 °C yielded air-sensitive black crystals of (Bi8)Tl[AlCl4]3. X-ray diffraction on single crystals at room temperature [...] Read more.
The reaction of Bi, BiCl3, and TlCl in the ionic liquid [BMIm]Cl·4AlCl3 (BMIm = 1-n-butyl-3-methylimidazolium) at 180 °C yielded air-sensitive black crystals of (Bi8)Tl[AlCl4]3. X-ray diffraction on single crystals at room temperature revealed a structure containing [ Tl ( AlCl 4 ) 3 ] 1 2 strands separated by isolated Bi82+ square antiprisms. The thallium(I) ion is coordinated by twelve Cl ions of six [AlCl4] groups, resulting in a chain of face-sharing [TlCl12]11− icosahedra. The Bi82+ polycation is disordered, simulating a threefold axis through its center and overall hexagonal symmetry (space group P63/m). Slowly cooling the crystals to 170 K resulted in increased order in the Bi8 cluster orientations. An ordered structure model in a supercell with a’ = 2a, b’ = 2b, c’ = 3c and the space group P65 was refined. The structure resembles a hexagonal perovskite, with complex groups in place of simple ions. Full article
(This article belongs to the Special Issue Structure, Properties, and Bonding in Solid State Compounds)
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