Materials Data on Cs3Cr2Br9 by Materials Project
Cs3Cr2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent CrBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent CrBr6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Br bond distances ranging from 3.81–4.30 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. There are six shorter (3.88 Å) and six longer (3.90 Å) Cs–Br bond lengths. Cr3+ is bonded to six Br1- atoms to form CrBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one CrBr6 octahedra. There are three shorter (2.47 Å) and three longer (2.60 Å) Cr–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cr3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Cr3+ 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:
- 1199520
- Report Number(s):
- mp-23451
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Cs3Bi2Br9 by Materials Project