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Title: Materials Data on Zn3Cu6(AsS3)4 by Materials Project

Abstract

Cu6Zn3(AsS3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that sharemore » corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.39 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.38 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the sixth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the seventh S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the eighth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the ninth S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the tenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the eleventh S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the twelfth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215617
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; Zn3Cu6(AsS3)4; As-Cu-S-Zn
OSTI Identifier:
1689709
DOI:
https://doi.org/10.17188/1689709

Citation Formats

The Materials Project. Materials Data on Zn3Cu6(AsS3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689709.
The Materials Project. Materials Data on Zn3Cu6(AsS3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1689709
The Materials Project. 2020. "Materials Data on Zn3Cu6(AsS3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1689709. https://www.osti.gov/servlets/purl/1689709. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1689709,
title = {Materials Data on Zn3Cu6(AsS3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu6Zn3(AsS3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.39 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.38 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the second S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the fifth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the sixth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the seventh S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the eighth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the ninth S2- site, S2- is bonded to one Cu1+, two Zn2+, and one As3+ atom to form corner-sharing SZn2CuAs tetrahedra. In the tenth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one As3+ atom to form corner-sharing SZnCu2As tetrahedra. In the eleventh S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the twelfth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra.},
doi = {10.17188/1689709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}