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Title: Materials Data on Ce2US5 by Materials Project

Abstract

UCe2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.66–2.86 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.03 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form SCe4U square pyramids that share corners with four equivalent SCe4U square pyramids, corners with five equivalent SCe4U trigonal bipyramids, corners with eight equivalent SCe2U2 trigonal pyramids, edges with three SCe4U square pyramids, edges with two equivalent SCe4U trigonal bipyramids, edges with two equivalent SCe2U2 trigonal pyramids, and a faceface with one SCe4U square pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SCe4U trigonal bipyramids that share corners with six SCe4U square pyramids, corners with four equivalent SCe4U trigonal bipyramids, corners with four equivalent SCe2U2 trigonal pyramids, edges with six SCe4U square pyramids, and edges with four equivalent SCe2U2 trigonal pyramids. In the thirdmore » S2- site, S2- is bonded to two equivalent U4+ and two equivalent Ce3+ atoms to form distorted SCe2U2 trigonal pyramids that share corners with six SCe4U square pyramids, corners with two equivalent SCe4U trigonal bipyramids, corners with six equivalent SCe2U2 trigonal pyramids, edges with three SCe4U square pyramids, edges with two equivalent SCe4U trigonal bipyramids, and an edgeedge with one SCe2U2 trigonal pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SCe4U square pyramids that share corners with eight SCe4U square pyramids, a cornercorner with one SCe4U trigonal bipyramid, corners with four equivalent SCe2U2 trigonal pyramids, an edgeedge with one SCe4U square pyramid, edges with four equivalent SCe4U trigonal bipyramids, edges with four equivalent SCe2U2 trigonal pyramids, and a faceface with one SCe4U square pyramid.« less

Publication Date:
Other Number(s):
mp-985558
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; Ce2US5; Ce-S-U
OSTI Identifier:
1316690
DOI:
https://doi.org/10.17188/1316690

Citation Formats

The Materials Project. Materials Data on Ce2US5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316690.
The Materials Project. Materials Data on Ce2US5 by Materials Project. United States. doi:https://doi.org/10.17188/1316690
The Materials Project. 2020. "Materials Data on Ce2US5 by Materials Project". United States. doi:https://doi.org/10.17188/1316690. https://www.osti.gov/servlets/purl/1316690. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316690,
title = {Materials Data on Ce2US5 by Materials Project},
author = {The Materials Project},
abstractNote = {UCe2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.66–2.86 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.03 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form SCe4U square pyramids that share corners with four equivalent SCe4U square pyramids, corners with five equivalent SCe4U trigonal bipyramids, corners with eight equivalent SCe2U2 trigonal pyramids, edges with three SCe4U square pyramids, edges with two equivalent SCe4U trigonal bipyramids, edges with two equivalent SCe2U2 trigonal pyramids, and a faceface with one SCe4U square pyramid. In the second S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SCe4U trigonal bipyramids that share corners with six SCe4U square pyramids, corners with four equivalent SCe4U trigonal bipyramids, corners with four equivalent SCe2U2 trigonal pyramids, edges with six SCe4U square pyramids, and edges with four equivalent SCe2U2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent U4+ and two equivalent Ce3+ atoms to form distorted SCe2U2 trigonal pyramids that share corners with six SCe4U square pyramids, corners with two equivalent SCe4U trigonal bipyramids, corners with six equivalent SCe2U2 trigonal pyramids, edges with three SCe4U square pyramids, edges with two equivalent SCe4U trigonal bipyramids, and an edgeedge with one SCe2U2 trigonal pyramid. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SCe4U square pyramids that share corners with eight SCe4U square pyramids, a cornercorner with one SCe4U trigonal bipyramid, corners with four equivalent SCe2U2 trigonal pyramids, an edgeedge with one SCe4U square pyramid, edges with four equivalent SCe4U trigonal bipyramids, edges with four equivalent SCe2U2 trigonal pyramids, and a faceface with one SCe4U square pyramid.},
doi = {10.17188/1316690},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}