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Title: Materials Data on CsUTiTe5 by Materials Project

Abstract

CsUTiTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.28 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are two shorter (2.80 Å) and four longer (2.81 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.10 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+,more » and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-617298
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; CsUTiTe5; Cs-Te-Ti-U
OSTI Identifier:
1277923
DOI:
10.17188/1277923

Citation Formats

The Materials Project. Materials Data on CsUTiTe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277923.
The Materials Project. Materials Data on CsUTiTe5 by Materials Project. United States. doi:10.17188/1277923.
The Materials Project. 2020. "Materials Data on CsUTiTe5 by Materials Project". United States. doi:10.17188/1277923. https://www.osti.gov/servlets/purl/1277923. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1277923,
title = {Materials Data on CsUTiTe5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsUTiTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Te bond distances ranging from 3.96–4.28 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.06–3.28 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are two shorter (2.80 Å) and four longer (2.81 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.10 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+, and two equivalent Ti4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Ti4+ atoms.},
doi = {10.17188/1277923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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