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Title: Materials Data on Sm2UTe5 by Materials Project

Abstract

USm2Te5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven Te2- atoms to form distorted UTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent SmTe7 pentagonal bipyramids, edges with two equivalent UTe7 pentagonal bipyramids, edges with four equivalent SmTe7 pentagonal bipyramids, and faces with two equivalent UTe7 pentagonal bipyramids. There are six shorter (3.20 Å) and one longer (3.29 Å) U–Te bond lengths. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.20–3.25 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.21–3.29 Å. In the second Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with eight SmTe7 pentagonal bipyramids, edges with two equivalent SmTe7 pentagonal bipyramids, edges with four equivalent UTe7 pentagonal bipyramids, and faces with two equivalent SmTe7 pentagonal bipyramids. There aremore » a spread of Sm–Te bond distances ranging from 3.19–3.34 Å. In the third Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent SmTe7 pentagonal bipyramids, edges with two equivalent SmTe7 pentagonal bipyramids, and faces with two equivalent SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.20–3.30 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form a mixture of distorted edge, face, and corner-sharing SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.19–3.28 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Te2- site, Te2- is bonded to four equivalent U4+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing TeSmU4 trigonal bipyramids. In the third Te2- site, Te2- is bonded to four equivalent U4+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing TeSmU4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Sm3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.08 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Sm3+ atoms. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Sm3+, and four equivalent Te2- atoms.« less

Publication Date:
Other Number(s):
mp-1219401
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; Sm2UTe5; Sm-Te-U
OSTI Identifier:
1705448
DOI:
https://doi.org/10.17188/1705448

Citation Formats

The Materials Project. Materials Data on Sm2UTe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705448.
The Materials Project. Materials Data on Sm2UTe5 by Materials Project. United States. doi:https://doi.org/10.17188/1705448
The Materials Project. 2020. "Materials Data on Sm2UTe5 by Materials Project". United States. doi:https://doi.org/10.17188/1705448. https://www.osti.gov/servlets/purl/1705448. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705448,
title = {Materials Data on Sm2UTe5 by Materials Project},
author = {The Materials Project},
abstractNote = {USm2Te5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven Te2- atoms to form distorted UTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent SmTe7 pentagonal bipyramids, edges with two equivalent UTe7 pentagonal bipyramids, edges with four equivalent SmTe7 pentagonal bipyramids, and faces with two equivalent UTe7 pentagonal bipyramids. There are six shorter (3.20 Å) and one longer (3.29 Å) U–Te bond lengths. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.20–3.25 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.21–3.29 Å. In the second Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with eight SmTe7 pentagonal bipyramids, edges with two equivalent SmTe7 pentagonal bipyramids, edges with four equivalent UTe7 pentagonal bipyramids, and faces with two equivalent SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.19–3.34 Å. In the third Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with four equivalent UTe7 pentagonal bipyramids, corners with four equivalent SmTe7 pentagonal bipyramids, edges with two equivalent SmTe7 pentagonal bipyramids, and faces with two equivalent SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.20–3.30 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form a mixture of distorted edge, face, and corner-sharing SmTe7 pentagonal bipyramids. There are a spread of Sm–Te bond distances ranging from 3.19–3.28 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Te2- site, Te2- is bonded to four equivalent U4+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing TeSmU4 trigonal bipyramids. In the third Te2- site, Te2- is bonded to four equivalent U4+ and one Sm3+ atom to form a mixture of distorted edge and corner-sharing TeSmU4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Sm3+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Sm3+, and four equivalent Te2- atoms. All Te–Te bond lengths are 3.08 Å. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Sm3+ atoms. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent U4+, two equivalent Sm3+, and four equivalent Te2- atoms.},
doi = {10.17188/1705448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}