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Title: Materials Data on Ca3SiBr2 by Materials Project

Abstract

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with nine CaSi3Br3 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. All Ca–Br bond lengths are 2.99 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form distorted CaSi3Br3 octahedra that share corners with twelve CaBr6 octahedra, edges with six equivalent CaSi3Br3 octahedra, and faces with two CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.64 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with nine CaBr6 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.52 Å. Si4- is bondedmore » in a 6-coordinate geometry to six Ca2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted edge-sharing BrCa6 octahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ca2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-570142
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3SiBr2; Br-Ca-Si
OSTI Identifier:
1275539
DOI:
https://doi.org/10.17188/1275539

Citation Formats

The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275539.
The Materials Project. Materials Data on Ca3SiBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1275539
The Materials Project. 2020. "Materials Data on Ca3SiBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1275539. https://www.osti.gov/servlets/purl/1275539. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1275539,
title = {Materials Data on Ca3SiBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with nine CaSi3Br3 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. All Ca–Br bond lengths are 2.99 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form distorted CaSi3Br3 octahedra that share corners with twelve CaBr6 octahedra, edges with six equivalent CaSi3Br3 octahedra, and faces with two CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.64 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with nine CaBr6 octahedra, edges with nine CaBr6 octahedra, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. All Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.52 Å. Si4- is bonded in a 6-coordinate geometry to six Ca2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted edge-sharing BrCa6 octahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to six Ca2+ atoms.},
doi = {10.17188/1275539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}