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Title: Materials Data on K2CuSbS3 by Materials Project

Abstract

K2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.19–3.23 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the second S2- site, S2- is bonded tomore » four K1+, one Cu1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4CuSb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Cu1+, and one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-554343
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; K2CuSbS3; Cu-K-S-Sb
OSTI Identifier:
1267860
DOI:
10.17188/1267860

Citation Formats

The Materials Project. Materials Data on K2CuSbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267860.
The Materials Project. Materials Data on K2CuSbS3 by Materials Project. United States. doi:10.17188/1267860.
The Materials Project. 2020. "Materials Data on K2CuSbS3 by Materials Project". United States. doi:10.17188/1267860. https://www.osti.gov/servlets/purl/1267860. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1267860,
title = {Materials Data on K2CuSbS3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.19–3.23 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the second S2- site, S2- is bonded to four K1+, one Cu1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4CuSb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Cu1+, and one Sb3+ atom.},
doi = {10.17188/1267860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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