Materials Data on CsCrBr3 by Materials Project
CsCrBr3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent CrBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Cs–Br bond distances ranging from 3.88–4.05 Å. Cr2+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent CrBr6 octahedra. All Cr–Br bond lengths are 2.67 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.
- 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:
- 1201389
- Report Number(s):
- mp-27179
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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