U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsCr5S8 by Materials Project
Abstract
CsCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.71 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.34–2.54 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr3+ atoms. In the second S2- site,more »
- Publication Date:
- Other Number(s):
- mp-540569
- 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; Cr-Cs-S; CsCr5S8; crystal structure
- OSTI Identifier:
- 1264397
- DOI:
- https://doi.org/10.17188/1264397
Citation Formats
Materials Data on CsCr5S8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264397.
Materials Data on CsCr5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1264397
2020.
"Materials Data on CsCr5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1264397. https://www.osti.gov/servlets/purl/1264397. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1264397,
title = {Materials Data on CsCr5S8 by Materials Project},
abstractNote = {CsCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.71 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.34–2.54 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids.},
doi = {10.17188/1264397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}