U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsCa3 by Materials Project
Abstract
CsCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Ca atoms to form CsCa12 cuboctahedra that share corners with four equivalent CsCa12 cuboctahedra, corners with eight equivalent CaCs4Ca8 cuboctahedra, edges with eight equivalent CsCa12 cuboctahedra, faces with four equivalent CsCa12 cuboctahedra, and faces with six equivalent CaCs4Ca8 cuboctahedra. There are eight shorter (4.13 Å) and four longer (4.27 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.13 Å. In the second Ca site, Ca is bonded to four equivalent Cs and eight equivalent Ca atoms to form CaCs4Ca8 cuboctahedra that share corners with four equivalent CaCs4Ca8 cuboctahedra, corners with eight equivalent CsCa12 cuboctahedra, edges with eight equivalent CaCs4Ca8 cuboctahedra, faces with four equivalent CaCs4Ca8 cuboctahedra, and faces with six equivalent CsCa12 cuboctahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-984523
- 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; CsCa3; Ca-Cs
- OSTI Identifier:
- 1316572
- DOI:
- https://doi.org/10.17188/1316572
Citation Formats
The Materials Project. Materials Data on CsCa3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316572.
The Materials Project. Materials Data on CsCa3 by Materials Project. United States. doi:https://doi.org/10.17188/1316572
The Materials Project. 2020.
"Materials Data on CsCa3 by Materials Project". United States. doi:https://doi.org/10.17188/1316572. https://www.osti.gov/servlets/purl/1316572. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316572,
title = {Materials Data on CsCa3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Ca atoms to form CsCa12 cuboctahedra that share corners with four equivalent CsCa12 cuboctahedra, corners with eight equivalent CaCs4Ca8 cuboctahedra, edges with eight equivalent CsCa12 cuboctahedra, faces with four equivalent CsCa12 cuboctahedra, and faces with six equivalent CaCs4Ca8 cuboctahedra. There are eight shorter (4.13 Å) and four longer (4.27 Å) Cs–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.13 Å. In the second Ca site, Ca is bonded to four equivalent Cs and eight equivalent Ca atoms to form CaCs4Ca8 cuboctahedra that share corners with four equivalent CaCs4Ca8 cuboctahedra, corners with eight equivalent CsCa12 cuboctahedra, edges with eight equivalent CaCs4Ca8 cuboctahedra, faces with four equivalent CaCs4Ca8 cuboctahedra, and faces with six equivalent CsCa12 cuboctahedra.},
doi = {10.17188/1316572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}