U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cr(InS2)2 by Materials Project
Abstract
Cr(InS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.45 Å) and four longer (2.48 Å) Cr–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are two shorter (2.58 Å) and two longer (2.60 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. All In–S bond lengths are 2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three In3+ atoms. In the second S2- site, S2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-677093
- 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; Cr(InS2)2; Cr-In-S
- OSTI Identifier:
- 1283258
- DOI:
- https://doi.org/10.17188/1283258
Citation Formats
The Materials Project. Materials Data on Cr(InS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283258.
The Materials Project. Materials Data on Cr(InS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283258
The Materials Project. 2020.
"Materials Data on Cr(InS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283258. https://www.osti.gov/servlets/purl/1283258. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283258,
title = {Materials Data on Cr(InS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(InS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.45 Å) and four longer (2.48 Å) Cr–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are two shorter (2.58 Å) and two longer (2.60 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. All In–S bond lengths are 2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids.},
doi = {10.17188/1283258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}