U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CeCuS2 by Materials Project
Abstract
CeCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with four equivalent CeS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.84–3.06 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent CeS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-5766
- 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; CeCuS2; Ce-Cu-S
- OSTI Identifier:
- 1276605
- DOI:
- https://doi.org/10.17188/1276605
Citation Formats
The Materials Project. Materials Data on CeCuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1276605.
The Materials Project. Materials Data on CeCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1276605
The Materials Project. 2020.
"Materials Data on CeCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1276605. https://www.osti.gov/servlets/purl/1276605. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276605,
title = {Materials Data on CeCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeCuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with four equivalent CeS7 pentagonal bipyramids, corners with five equivalent CuS4 tetrahedra, edges with seven equivalent CeS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.84–3.06 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with five equivalent CeS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent CeS7 pentagonal bipyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom.},
doi = {10.17188/1276605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}