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Title: Materials Data on AlCuSnS4 by Materials Project

Abstract

CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent AlS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Al–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 AlS6 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 Cu1+, one Al3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent Al3+, and one Sn4+more » atom.« less

Publication Date:
Other Number(s):
mp-1228961
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AlCuSnS4; Al-Cu-S-Sn
OSTI Identifier:
1652491
DOI:
https://doi.org/10.17188/1652491

Citation Formats

The Materials Project. Materials Data on AlCuSnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652491.
The Materials Project. Materials Data on AlCuSnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1652491
The Materials Project. 2020. "Materials Data on AlCuSnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1652491. https://www.osti.gov/servlets/purl/1652491. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652491,
title = {Materials Data on AlCuSnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAlSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent AlS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) Al–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 AlS6 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 Cu1+, one Al3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent Al3+, and one Sn4+ atom.},
doi = {10.17188/1652491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}