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Title: Materials Data on Cu6GeWS8 by Materials Project

Abstract

WCu6GeS8 is Stannite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to four S2- atoms to form WS4 tetrahedra that share edges with six CuS4 tetrahedra. All W–S bond lengths are 2.27 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.34 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.29 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharingmore » SCu3Ge tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the third S2- site, S2- is bonded to one W6+ and three Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six SCu3Ge tetrahedra and edges with three SCu3W tetrahedra. In the fourth S2- site, S2- is bonded to one W6+ and three equivalent Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six equivalent SCu3Ge tetrahedra and edges with three equivalent SCu3W tetrahedra.« less

Publication Date:
Other Number(s):
mp-557225
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; Cu6GeWS8; Cu-Ge-S-W
OSTI Identifier:
1269744
DOI:
https://doi.org/10.17188/1269744

Citation Formats

The Materials Project. Materials Data on Cu6GeWS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269744.
The Materials Project. Materials Data on Cu6GeWS8 by Materials Project. United States. doi:https://doi.org/10.17188/1269744
The Materials Project. 2020. "Materials Data on Cu6GeWS8 by Materials Project". United States. doi:https://doi.org/10.17188/1269744. https://www.osti.gov/servlets/purl/1269744. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1269744,
title = {Materials Data on Cu6GeWS8 by Materials Project},
author = {The Materials Project},
abstractNote = {WCu6GeS8 is Stannite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W6+ is bonded to four S2- atoms to form WS4 tetrahedra that share edges with six CuS4 tetrahedra. All W–S bond lengths are 2.27 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one WS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.34 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.29 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the third S2- site, S2- is bonded to one W6+ and three Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six SCu3Ge tetrahedra and edges with three SCu3W tetrahedra. In the fourth S2- site, S2- is bonded to one W6+ and three equivalent Cu1+ atoms to form distorted SCu3W tetrahedra that share corners with six equivalent SCu3Ge tetrahedra and edges with three equivalent SCu3W tetrahedra.},
doi = {10.17188/1269744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}