U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCr4S7 by Materials Project
Abstract
BaCr4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Theremore »
- Publication Date:
- Other Number(s):
- mp-557882
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cr-S; BaCr4S7; crystal structure
- OSTI Identifier:
- 1270064
- DOI:
- https://doi.org/10.17188/1270064
Citation Formats
Materials Data on BaCr4S7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270064.
Materials Data on BaCr4S7 by Materials Project. United States. doi:https://doi.org/10.17188/1270064
2020.
"Materials Data on BaCr4S7 by Materials Project". United States. doi:https://doi.org/10.17188/1270064. https://www.osti.gov/servlets/purl/1270064. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1270064,
title = {Materials Data on BaCr4S7 by Materials Project},
abstractNote = {BaCr4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.72 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.45 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three Cr3+ atoms.},
doi = {10.17188/1270064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}