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Title: Materials Data on Cu8GeS6 by Materials Project

Abstract

Cu8GeS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent GeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.34–2.54 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.53 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six equivalent CuS4 trigonalmore » pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Cu1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5546
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; Cu8GeS6; Cu-Ge-S
OSTI Identifier:
1267973
DOI:
10.17188/1267973

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu8GeS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267973.
Persson, Kristin, & Project, Materials. Materials Data on Cu8GeS6 by Materials Project. United States. doi:10.17188/1267973.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu8GeS6 by Materials Project". United States. doi:10.17188/1267973. https://www.osti.gov/servlets/purl/1267973. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267973,
title = {Materials Data on Cu8GeS6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu8GeS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent GeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.34–2.54 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.53 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Cu1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.},
doi = {10.17188/1267973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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