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Title: Materials Data on BaCu6Te6Se by Materials Project

Abstract

BaCu6Te6Se 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 CuTe3Se tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3Se tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.76–3.83 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3Se tetrahedra, an edgeedge with one CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.65 Å. The Cu–Se bond length is 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3Se tetrahedra, edges with two equivalent CuTe3Se 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–Se bond length is 2.40 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- andmore » one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3Se tetrahedra, edges with three CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.65 Å. The Cu–Se bond length is 2.52 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 2.82 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. Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228039
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; BaCu6Te6Se; Ba-Cu-Se-Te
OSTI Identifier:
1748045
DOI:
https://doi.org/10.17188/1748045

Citation Formats

The Materials Project. Materials Data on BaCu6Te6Se by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748045.
The Materials Project. Materials Data on BaCu6Te6Se by Materials Project. United States. doi:https://doi.org/10.17188/1748045
The Materials Project. 2020. "Materials Data on BaCu6Te6Se by Materials Project". United States. doi:https://doi.org/10.17188/1748045. https://www.osti.gov/servlets/purl/1748045. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748045,
title = {Materials Data on BaCu6Te6Se by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu6Te6Se 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 CuTe3Se tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3Se tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.76–3.83 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3Se tetrahedra, an edgeedge with one CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.65 Å. The Cu–Se bond length is 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3Se tetrahedra, edges with two equivalent CuTe3Se 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–Se bond length is 2.40 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3Se tetrahedra, edges with three CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.65 Å. The Cu–Se bond length is 2.52 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 2.82 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. Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.},
doi = {10.17188/1748045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}