U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba6Co25S27 by Materials Project
Abstract
Ba6Co25S27 crystallizes in the cubic Pm-3m 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 3.05–3.44 Å. There are two inequivalent Co+1.68+ sites. In the first Co+1.68+ site, Co+1.68+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one CoS6 octahedra, corners with five equivalent CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and one longer (2.24 Å) Co–S bond lengths. In the second Co+1.68+ site, Co+1.68+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. All Co–S bond lengths are 2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Co+1.68+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Co+1.68+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Co+1.68+ atoms. In the fourth S2- site, S2- is bonded in anmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541376
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba6Co25S27; Ba-Co-S
- OSTI Identifier:
- 1265078
- DOI:
- https://doi.org/10.17188/1265078
Citation Formats
The Materials Project. Materials Data on Ba6Co25S27 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265078.
The Materials Project. Materials Data on Ba6Co25S27 by Materials Project. United States. doi:https://doi.org/10.17188/1265078
The Materials Project. 2020.
"Materials Data on Ba6Co25S27 by Materials Project". United States. doi:https://doi.org/10.17188/1265078. https://www.osti.gov/servlets/purl/1265078. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1265078,
title = {Materials Data on Ba6Co25S27 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Co25S27 crystallizes in the cubic Pm-3m 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 3.05–3.44 Å. There are two inequivalent Co+1.68+ sites. In the first Co+1.68+ site, Co+1.68+ is bonded to four S2- atoms to form CoS4 tetrahedra that share a cornercorner with one CoS6 octahedra, corners with five equivalent CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and one longer (2.24 Å) Co–S bond lengths. In the second Co+1.68+ site, Co+1.68+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. All Co–S bond lengths are 2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Co+1.68+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Co+1.68+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Co+1.68+ atoms. In the fourth S2- site, S2- is bonded in an octahedral geometry to six equivalent Ba2+ atoms.},
doi = {10.17188/1265078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}