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Title: Materials Data on Ca3SiBr2 by Materials Project

Abstract

Ca2SiCaBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca2Si sheet oriented in the (0, 0, 1) direction and one CaBr2 sheet oriented in the (0, 0, 1) direction. In the Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.92 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In the 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 trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-569912
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3SiBr2; Br-Ca-Si
OSTI Identifier:
1275336
DOI:
10.17188/1275336

Citation Formats

The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275336.
The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States. doi:10.17188/1275336.
The Materials Project. 2020. "Materials Data on Ca3SiBr2 by Materials Project". United States. doi:10.17188/1275336. https://www.osti.gov/servlets/purl/1275336. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1275336,
title = {Materials Data on Ca3SiBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SiCaBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca2Si sheet oriented in the (0, 0, 1) direction and one CaBr2 sheet oriented in the (0, 0, 1) direction. In the Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.92 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In the 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 trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1275336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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