Materials Data on CsCa3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1316572
- Report Number(s):
- mp-984523
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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