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Title: Materials Data on BaCu6Te6S by Materials Project

Abstract

BaCu6Te6S crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Te1- atoms to form BaTe12 cuboctahedra that share corners with eighteen CuTe3S tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3S tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.74–3.81 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, an edgeedge with one CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, edges with two equivalent CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.30 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- andmore » one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3S tetrahedra, edges with three CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.65 Å. The Cu–S bond length is 2.42 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent Cu1+, and one Te1- atom. The Te–Te bond length is 2.83 Å. In the second Te1- site, Te1- is bonded in a 7-coordinate geometry to two equivalent Ba2+, four Cu1+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228010
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; BaCu6Te6S; Ba-Cu-S-Te
OSTI Identifier:
1717204
DOI:
https://doi.org/10.17188/1717204

Citation Formats

The Materials Project. Materials Data on BaCu6Te6S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717204.
The Materials Project. Materials Data on BaCu6Te6S by Materials Project. United States. doi:https://doi.org/10.17188/1717204
The Materials Project. 2020. "Materials Data on BaCu6Te6S by Materials Project". United States. doi:https://doi.org/10.17188/1717204. https://www.osti.gov/servlets/purl/1717204. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1717204,
title = {Materials Data on BaCu6Te6S by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu6Te6S crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Te1- atoms to form BaTe12 cuboctahedra that share corners with eighteen CuTe3S tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3S tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.74–3.81 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, an edgeedge with one CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3S tetrahedra, edges with two equivalent CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–S bond length is 2.30 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- and one S2- atom to form CuTe3S tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3S tetrahedra, edges with three CuTe3S tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.65 Å. The Cu–S bond length is 2.42 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent Cu1+, and one Te1- atom. The Te–Te bond length is 2.83 Å. In the second Te1- site, Te1- is bonded in a 7-coordinate geometry to two equivalent Ba2+, four Cu1+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.},
doi = {10.17188/1717204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}