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Title: Materials Data on AlCuS2 by Materials Project

Abstract

CuAlS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent AlS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are one shorter (2.26 Å) and three longer (2.36 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent AlS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.56 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1096827
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; AlCuS2; Al-Cu-S
OSTI Identifier:
1655105
DOI:
10.17188/1655105

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655105.
Persson, Kristin, & Project, Materials. Materials Data on AlCuS2 by Materials Project. United States. doi:10.17188/1655105.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlCuS2 by Materials Project". United States. doi:10.17188/1655105. https://www.osti.gov/servlets/purl/1655105. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1655105,
title = {Materials Data on AlCuS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuAlS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent AlS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are one shorter (2.26 Å) and three longer (2.36 Å) Cu–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent AlS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.39 Å) and three longer (2.56 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Al3+ atoms.},
doi = {10.17188/1655105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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