U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTbCuTe3 by Materials Project
Abstract
BaTbCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.95 Å. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.05 Å) and four longer (3.11 Å) Tb–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent TbTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.71 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Tb3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu1+ atoms.
- Publication Date:
- Other Number(s):
- mp-1095403
- 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-Tb-Te; BaTbCuTe3; crystal structure
- OSTI Identifier:
- 1718404
- DOI:
- https://doi.org/10.17188/1718404
Citation Formats
Materials Data on BaTbCuTe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718404.
Materials Data on BaTbCuTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1718404
2020.
"Materials Data on BaTbCuTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1718404. https://www.osti.gov/servlets/purl/1718404. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718404,
title = {Materials Data on BaTbCuTe3 by Materials Project},
abstractNote = {BaTbCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.95 Å. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.05 Å) and four longer (3.11 Å) Tb–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent TbTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.71 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Tb3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1718404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}