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Title: Materials Data on Ca3SiBr2 by Materials Project

Abstract

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with twelve equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and faces with two equivalent CaSi3Br3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–Br bond lengths are 3.15 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with six equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with six equivalent CaSi3Br3 octahedra, a faceface with one CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. All Ca–Si bond lengths are 2.95 Å. All Ca–Br bond lengths are 3.23 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted SiCa6 pentagonal pyramids that share corners with six equivalent BrCa6 pentagonal pyramids, edges with six equivalent SiCa6 pentagonal pyramids, and edges with six equivalent BrCa6 pentagonal pyramids. Br1- is bonded to six Ca2+ atoms tomore » form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 pentagonal pyramids, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 pentagonal pyramids, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 pentagonal pyramid.« less

Publication Date:
Other Number(s):
mp-567974
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:
1274159
DOI:
10.17188/1274159

Citation Formats

The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274159.
The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States. doi:10.17188/1274159.
The Materials Project. 2020. "Materials Data on Ca3SiBr2 by Materials Project". United States. doi:10.17188/1274159. https://www.osti.gov/servlets/purl/1274159. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1274159,
title = {Materials Data on Ca3SiBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with twelve equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and faces with two equivalent CaSi3Br3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–Br bond lengths are 3.15 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with six equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with six equivalent CaSi3Br3 octahedra, a faceface with one CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. All Ca–Si bond lengths are 2.95 Å. All Ca–Br bond lengths are 3.23 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted SiCa6 pentagonal pyramids that share corners with six equivalent BrCa6 pentagonal pyramids, edges with six equivalent SiCa6 pentagonal pyramids, and edges with six equivalent BrCa6 pentagonal pyramids. Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 pentagonal pyramids, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 pentagonal pyramids, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 pentagonal pyramid.},
doi = {10.17188/1274159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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