Materials Data on CeSe2 by Materials Project
Abstract
CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two CeSe5 trigonal bipyramids, edges with three CeSe5 trigonal bipyramids, and an edgeedge with one CeSe4 trigonal pyramid. There are a spread of Ce–Se bond distances ranging from 2.76–2.96 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form CeSe5 trigonal bipyramids that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, corners with two equivalent CeSe4 trigonal pyramids, and an edgeedge with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–Se bond distances ranging from 2.72–2.88 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 trigonal pyramids that share corners with four CeSe5 trigonal bipyramids and an edgeedge with one CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.79 Å. In the fourth Ce4+ site, Ce4+ is bonded to five Se2- atoms to form CeSe5 trigonal bipyramids that share a cornercorner withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1080299
- 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; CeSe2; Ce-Se
- OSTI Identifier:
- 1689100
- DOI:
- https://doi.org/10.17188/1689100
Citation Formats
The Materials Project. Materials Data on CeSe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1689100.
The Materials Project. Materials Data on CeSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1689100
The Materials Project. 2020.
"Materials Data on CeSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1689100. https://www.osti.gov/servlets/purl/1689100. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1689100,
title = {Materials Data on CeSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two CeSe5 trigonal bipyramids, edges with three CeSe5 trigonal bipyramids, and an edgeedge with one CeSe4 trigonal pyramid. There are a spread of Ce–Se bond distances ranging from 2.76–2.96 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form CeSe5 trigonal bipyramids that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, corners with two equivalent CeSe4 trigonal pyramids, and an edgeedge with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–Se bond distances ranging from 2.72–2.88 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form CeSe4 trigonal pyramids that share corners with four CeSe5 trigonal bipyramids and an edgeedge with one CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.79 Å. In the fourth Ce4+ site, Ce4+ is bonded to five Se2- atoms to form CeSe5 trigonal bipyramids that share a cornercorner with one CeSe6 octahedra, corners with two equivalent CeSe5 trigonal bipyramids, corners with two equivalent CeSe4 trigonal pyramids, and edges with two equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ce–Se bond distances ranging from 2.69–2.89 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a T-shaped geometry to three Ce4+ atoms.},
doi = {10.17188/1689100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}