U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce2ZrSe5 by Materials Project
Abstract
Ce2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.15 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.69–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr trigonal bipyramids that share corners with five equivalent SeCe4Zr square pyramids, corners with five SeCe4Zr trigonal bipyramids, corners with four equivalent SeCe2Zr2 trigonal pyramids, edges with two equivalent SeCe4Zr square pyramids, edges with four equivalent SeCe4Zr trigonal bipyramids, and edges with four equivalent SeCe2Zr2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr trigonal bipyramids that share corners with four equivalent SeCe4Zr square pyramids, corners with five SeCe4Zr trigonal bipyramids, corners with four equivalent SeCe2Zr2 trigonal pyramids, an edgeedge with one SeCe4Zr square pyramid, edges with four equivalent SeCe4Zr trigonal bipyramids, edges with four equivalent SeCe2Zr2 trigonal pyramids, and amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194651
- 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; Ce2ZrSe5; Ce-Se-Zr
- OSTI Identifier:
- 1676135
- DOI:
- https://doi.org/10.17188/1676135
Citation Formats
The Materials Project. Materials Data on Ce2ZrSe5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676135.
The Materials Project. Materials Data on Ce2ZrSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1676135
The Materials Project. 2020.
"Materials Data on Ce2ZrSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1676135. https://www.osti.gov/servlets/purl/1676135. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676135,
title = {Materials Data on Ce2ZrSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.15 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.69–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr trigonal bipyramids that share corners with five equivalent SeCe4Zr square pyramids, corners with five SeCe4Zr trigonal bipyramids, corners with four equivalent SeCe2Zr2 trigonal pyramids, edges with two equivalent SeCe4Zr square pyramids, edges with four equivalent SeCe4Zr trigonal bipyramids, and edges with four equivalent SeCe2Zr2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr trigonal bipyramids that share corners with four equivalent SeCe4Zr square pyramids, corners with five SeCe4Zr trigonal bipyramids, corners with four equivalent SeCe2Zr2 trigonal pyramids, an edgeedge with one SeCe4Zr square pyramid, edges with four equivalent SeCe4Zr trigonal bipyramids, edges with four equivalent SeCe2Zr2 trigonal pyramids, and a faceface with one SeCe4Zr square pyramid. In the third Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr square pyramids that share corners with nine SeCe4Zr trigonal bipyramids, corners with eight equivalent SeCe2Zr2 trigonal pyramids, edges with two equivalent SeCe4Zr square pyramids, edges with three SeCe4Zr trigonal bipyramids, edges with two equivalent SeCe2Zr2 trigonal pyramids, and a faceface with one SeCe4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Ce3+ and two equivalent Zr4+ atoms to form distorted SeCe2Zr2 trigonal pyramids that share corners with four equivalent SeCe4Zr square pyramids, corners with four SeCe4Zr trigonal bipyramids, corners with six equivalent SeCe2Zr2 trigonal pyramids, an edgeedge with one SeCe4Zr square pyramid, edges with four SeCe4Zr trigonal bipyramids, and an edgeedge with one SeCe2Zr2 trigonal pyramid.},
doi = {10.17188/1676135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}