U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-567974
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-Ca-Si; Ca3SiBr2; crystal structure
- OSTI Identifier:
- 1274159
- DOI:
- https://doi.org/10.17188/1274159
Citation Formats
Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274159.
Materials Data on Ca3SiBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1274159
2020.
"Materials Data on Ca3SiBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1274159. https://www.osti.gov/servlets/purl/1274159. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1274159,
title = {Materials Data on Ca3SiBr2 by 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}
}