U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1228010
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cu-S-Te; BaCu6Te6S; crystal structure
- OSTI Identifier:
- 1717204
- DOI:
- https://doi.org/10.17188/1717204
Citation Formats
Materials Data on BaCu6Te6S by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717204.
Materials Data on BaCu6Te6S by Materials Project. United States. doi:https://doi.org/10.17188/1717204
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},
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}
}