U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3SiBr2 by Materials Project
Abstract
Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. 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 three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. All Ca–Si bond lengths are 2.93 Å. The Ca–Br bond length is 3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1-more »
- Publication Date:
- Other Number(s):
- mp-568752
- 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:
- 1274676
- DOI:
- https://doi.org/10.17188/1274676
Citation Formats
Materials Data on Ca3SiBr2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274676.
Materials Data on Ca3SiBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1274676
2020.
"Materials Data on Ca3SiBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1274676. https://www.osti.gov/servlets/purl/1274676. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1274676,
title = {Materials Data on Ca3SiBr2 by Materials Project},
abstractNote = {Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. 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 three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. All Ca–Si bond lengths are 2.93 Å. The Ca–Br bond length is 3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–76°. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1274676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}