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Title: Materials Data on CuSbS2 by Materials Project

Abstract

CuSbS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent SbS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with eight equivalent CuS4 tetrahedra, edges with four equivalent SbS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Sb3+ atoms to form corner-sharing SCu2Sb2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4468
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; CuSbS2; Cu-S-Sb
OSTI Identifier:
1208171
DOI:
10.17188/1208171

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuSbS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208171.
Persson, Kristin, & Project, Materials. Materials Data on CuSbS2 by Materials Project. United States. doi:10.17188/1208171.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuSbS2 by Materials Project". United States. doi:10.17188/1208171. https://www.osti.gov/servlets/purl/1208171. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208171,
title = {Materials Data on CuSbS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuSbS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent SbS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with eight equivalent CuS4 tetrahedra, edges with four equivalent SbS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Sb3+ atoms to form corner-sharing SCu2Sb2 tetrahedra.},
doi = {10.17188/1208171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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