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Title: Materials Data on CeThUS5 by Materials Project

Abstract

UThCeS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. U3+ 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 2.68–2.89 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.04 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.02 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form SCe2Th2U square pyramids that share corners with four equivalent SCe2Th2U square pyramids, corners with four equivalent SCeThU2 tetrahedra, corners with five equivalent SCe2Th2U trigonal bipyramids, corners with four equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, an edgeedge with one SCeThU2 tetrahedra, edges with two equivalent SCe2Th2U trigonal bipyramids, an edgeedge with one SCeThU2 trigonal pyramid, and a faceface with one SCe2Th2U square pyramid. In the second S2- site, S2- is bonded to two equivalent U3+, one Th4+, and one Ce3+ atom to form distorted SCeThU2 tetrahedramore » that share corners with six SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, corners with two equivalent SCe2Th2U trigonal bipyramids, corners with four equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, edges with two equivalent SCe2Th2U trigonal bipyramids, and an edgeedge with one SCeThU2 trigonal pyramid. In the third S2- site, S2- is bonded to two equivalent U3+, one Th4+, and one Ce3+ atom to form distorted SCeThU2 trigonal pyramids that share corners with six SCe2Th2U square pyramids, corners with four equivalent SCeThU2 tetrahedra, corners with two equivalent SCe2Th2U trigonal bipyramids, corners with two equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, an edgeedge with one SCeThU2 tetrahedra, and edges with two equivalent SCe2Th2U trigonal bipyramids. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form distorted SCe2Th2U square pyramids that share corners with eight SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, a cornercorner with one SCe2Th2U trigonal bipyramid, corners with two equivalent SCeThU2 trigonal pyramids, an edgeedge with one SCe2Th2U square pyramid, edges with two equivalent SCeThU2 tetrahedra, edges with four equivalent SCe2Th2U trigonal bipyramids, edges with two equivalent SCeThU2 trigonal pyramids, and a faceface with one SCe2Th2U square pyramid. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form distorted SCe2Th2U trigonal bipyramids that share corners with six SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, corners with four equivalent SCe2Th2U trigonal bipyramids, corners with two equivalent SCeThU2 trigonal pyramids, edges with six SCe2Th2U square pyramids, edges with two equivalent SCeThU2 tetrahedra, and edges with two equivalent SCeThU2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1227587
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; CeThUS5; Ce-S-Th-U
OSTI Identifier:
1662678
DOI:
https://doi.org/10.17188/1662678

Citation Formats

The Materials Project. Materials Data on CeThUS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662678.
The Materials Project. Materials Data on CeThUS5 by Materials Project. United States. doi:https://doi.org/10.17188/1662678
The Materials Project. 2020. "Materials Data on CeThUS5 by Materials Project". United States. doi:https://doi.org/10.17188/1662678. https://www.osti.gov/servlets/purl/1662678. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662678,
title = {Materials Data on CeThUS5 by Materials Project},
author = {The Materials Project},
abstractNote = {UThCeS5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. U3+ 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 2.68–2.89 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.04 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.02 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form SCe2Th2U square pyramids that share corners with four equivalent SCe2Th2U square pyramids, corners with four equivalent SCeThU2 tetrahedra, corners with five equivalent SCe2Th2U trigonal bipyramids, corners with four equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, an edgeedge with one SCeThU2 tetrahedra, edges with two equivalent SCe2Th2U trigonal bipyramids, an edgeedge with one SCeThU2 trigonal pyramid, and a faceface with one SCe2Th2U square pyramid. In the second S2- site, S2- is bonded to two equivalent U3+, one Th4+, and one Ce3+ atom to form distorted SCeThU2 tetrahedra that share corners with six SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, corners with two equivalent SCe2Th2U trigonal bipyramids, corners with four equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, edges with two equivalent SCe2Th2U trigonal bipyramids, and an edgeedge with one SCeThU2 trigonal pyramid. In the third S2- site, S2- is bonded to two equivalent U3+, one Th4+, and one Ce3+ atom to form distorted SCeThU2 trigonal pyramids that share corners with six SCe2Th2U square pyramids, corners with four equivalent SCeThU2 tetrahedra, corners with two equivalent SCe2Th2U trigonal bipyramids, corners with two equivalent SCeThU2 trigonal pyramids, edges with three SCe2Th2U square pyramids, an edgeedge with one SCeThU2 tetrahedra, and edges with two equivalent SCe2Th2U trigonal bipyramids. In the fourth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form distorted SCe2Th2U square pyramids that share corners with eight SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, a cornercorner with one SCe2Th2U trigonal bipyramid, corners with two equivalent SCeThU2 trigonal pyramids, an edgeedge with one SCe2Th2U square pyramid, edges with two equivalent SCeThU2 tetrahedra, edges with four equivalent SCe2Th2U trigonal bipyramids, edges with two equivalent SCeThU2 trigonal pyramids, and a faceface with one SCe2Th2U square pyramid. In the fifth S2- site, S2- is bonded to one U3+, two equivalent Th4+, and two equivalent Ce3+ atoms to form distorted SCe2Th2U trigonal bipyramids that share corners with six SCe2Th2U square pyramids, corners with two equivalent SCeThU2 tetrahedra, corners with four equivalent SCe2Th2U trigonal bipyramids, corners with two equivalent SCeThU2 trigonal pyramids, edges with six SCe2Th2U square pyramids, edges with two equivalent SCeThU2 tetrahedra, and edges with two equivalent SCeThU2 trigonal pyramids.},
doi = {10.17188/1662678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}