Materials Data on TbCuS2 by Materials Project
Abstract
TbCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent TbS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent TbS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Tb–S bond distances ranging from 2.78–3.02 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent TbS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent TbS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.
- Publication Date:
- Other Number(s):
- mp-5737
- 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; TbCuS2; Cu-S-Tb
- OSTI Identifier:
- 1272712
- DOI:
- 10.17188/1272712
Citation Formats
The Materials Project. Materials Data on TbCuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272712.
The Materials Project. Materials Data on TbCuS2 by Materials Project. United States. doi:10.17188/1272712.
The Materials Project. 2020.
"Materials Data on TbCuS2 by Materials Project". United States. doi:10.17188/1272712. https://www.osti.gov/servlets/purl/1272712. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272712,
title = {Materials Data on TbCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TbCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent TbS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent TbS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Tb–S bond distances ranging from 2.78–3.02 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent TbS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent TbS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1272712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}