Materials Data on Ba3CrS5 by Materials Project
Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.84 Å. Cr4+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five equivalent Ba2+ and two equivalent Cr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Ba2+ 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:
- 1205251
- Report Number(s):
- mp-30903
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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