Materials Data on BaCoS2 by Materials Project
BaCoS2 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.48 Å. Co2+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Co2+ 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:
- 1195026
- Report Number(s):
- mp-19832
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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