U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsCeSiSe4 by Materials Project
Abstract
CsCeSiSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.04 Å. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent CeSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 3.03–3.18 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one CeSe7 pentagonal bipyramid and edges with three equivalent CeSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ce3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ce3+, and onemore »
- Publication Date:
- Other Number(s):
- mp-573969
- 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; Ce-Cs-Se-Si; CsCeSiSe4; crystal structure
- OSTI Identifier:
- 1272717
- DOI:
- https://doi.org/10.17188/1272717
Citation Formats
Materials Data on CsCeSiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272717.
Materials Data on CsCeSiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1272717
2020.
"Materials Data on CsCeSiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1272717. https://www.osti.gov/servlets/purl/1272717. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272717,
title = {Materials Data on CsCeSiSe4 by Materials Project},
abstractNote = {CsCeSiSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.04 Å. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with two equivalent CeSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent CeSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 3.03–3.18 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one CeSe7 pentagonal bipyramid and edges with three equivalent CeSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ce3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Ce3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom.},
doi = {10.17188/1272717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}