Materials Data on CrCuSnS4 by Materials Project
Abstract
CrCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CrS6 octahedra. All Sn–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sn4+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226299
- 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; CrCuSnS4; Cr-Cu-S-Sn
- OSTI Identifier:
- 1698562
- DOI:
- https://doi.org/10.17188/1698562
Citation Formats
The Materials Project. Materials Data on CrCuSnS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698562.
The Materials Project. Materials Data on CrCuSnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1698562
The Materials Project. 2020.
"Materials Data on CrCuSnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1698562. https://www.osti.gov/servlets/purl/1698562. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698562,
title = {Materials Data on CrCuSnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.42 Å) and four longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CrS6 octahedra. All Sn–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sn4+ atom.},
doi = {10.17188/1698562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}