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DOE OSTI · 1275432

Materials Data on Ca3SiBr2 by Materials Project

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Abstract

Ca2SiCaBr2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2Si sheets oriented in the (0, 0, 1) direction and three CaBr2 sheets oriented in the (0, 0, 1) direction. In each Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.90 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In each CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.

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36 MATERIALS SCIENCEBr-Ca-SiCa3SiBr2crystal structure

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2020-07-23. Materials Data on Ca3SiBr2 by Materials Project. https://doi.org/10.17188/1275432

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DOE OSTI2026

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