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Results for “Al-Br-Cs”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsAlBr4 by Materials Project

CsAlBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.85–4.28 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.31–2.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlBr6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗