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Title: Materials Data on Ca3SiBr2 by Materials Project

Abstract

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Ca–Si bond lengths are 2.88 Å. There are two shorter (3.01 Å) and two longer (3.37 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.28 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with two equivalent SiCa6 octahedra, and edges with ten equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges withmore » five equivalent SiCa6 octahedra, and edges with seven equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.« less

Publication Date:
Other Number(s):
mp-568050
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:
1274222
DOI:
10.17188/1274222

Citation Formats

The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274222.
The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States. doi:10.17188/1274222.
The Materials Project. 2020. "Materials Data on Ca3SiBr2 by Materials Project". United States. doi:10.17188/1274222. https://www.osti.gov/servlets/purl/1274222. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1274222,
title = {Materials Data on Ca3SiBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Ca–Si bond lengths are 2.88 Å. There are two shorter (3.01 Å) and two longer (3.37 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.28 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with two equivalent SiCa6 octahedra, and edges with ten equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with five equivalent SiCa6 octahedra, and edges with seven equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.},
doi = {10.17188/1274222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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