Thermal expansion and compressibility of Ca3Al4ZnO10 – an unusual tetrahedral framework structure

Kahlenberg, Volker; Hejny, Clivia; Krüger, Hannes

doi:10.1016/j.jssc.2019.05.023

Cited by 3 publications

(1 citation statement)

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“…Section 4 walks through the key results obtained from several other examples from the literature, and Section 5 concludes with a discussion of limitations and opportunities. The examples presented in Section 4 are the same ones described by Campbell et al (2018Campbell et al ( , 2021: tetragonal tungsten bronze (TTB) as described by Whittle et al (2015) and Smirnov & Saint-Gre ´goire (2014), hexagonal tungsten bronze (HTB) as described by Whittle et al (2015), and Ca 3 Al 4 ZnO 10 (CAZO) as described by Kahlenberg, Albrecht et al (2019) and Kahlenberg, Hejny & Kru ¨ger (2019).…”

Section: Introductionmentioning

confidence: 99%

The ISOTILT software for discovering cooperative rigid-unit rotations in networks of interconnected rigid units

et al. 2021

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A user-friendly web-based software tool called `ISOTILT' is introduced for detecting cooperative rigid-unit modes (RUMs) in networks of interconnected rigid units (e.g. molecules, clusters or polyhedral units). This tool implements a recently described algorithm in which symmetry-mode patterns of pivot-atom rotation and displacement vectors are used to construct a linear system of equations whose null space consists entirely of RUMs. The symmetry modes are first separated into independent symmetry-mode blocks and the set of equations for each block is solved separately by singular value decomposition. ISOTILT is the newest member of the ISOTROPY Software Suite. Here, it is shown how to prepare structural and symmetry-mode information for use in ISOTILT, how to use each of ISOTILT's input fields and options, and how to use and interpret ISOTILT output.

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Section: Introductionmentioning

confidence: 99%

The ISOTILT software for discovering cooperative rigid-unit rotations in networks of interconnected rigid units

et al. 2021

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Ca3ZnAl4O10: A novel Al-rich microwave dielectric ceramic with low-ε

Su,

Zheng,

Gao

et al. 2024

Ceramics International

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Theoretical and computational improvements to the algebraic method for discovering cooperative rigid-unit modes

Campbell¹,

Stokes²,

Averett³

et al. 2021

J Appl Cryst

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A linear-algebraic algorithm for identifying rigid-unit modes in networks of interconnected rigid units has recently been demonstrated. This article presents a series of enhancements to the original algorithm, which greatly improve its conceptual simplicity, numerical robustness, computational efficiency and interpretability. The improvements include the efficient isolation of constraints, the observation of variable-block separability, the use of singular value decomposition and a quantitative measure of solution inexactness.

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Thermal expansion and compressibility of Ca3Al4ZnO10 – an unusual tetrahedral framework structure

Cited by 3 publications

References 40 publications

The ISOTILT software for discovering cooperative rigid-unit rotations in networks of interconnected rigid units

The ISOTILT software for discovering cooperative rigid-unit rotations in networks of interconnected rigid units

Ca3ZnAl4O10: A novel Al-rich microwave dielectric ceramic with low-ε

Theoretical and computational improvements to the algebraic method for discovering cooperative rigid-unit modes

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