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Title: Materials Data on ScUS2 by Materials Project

Abstract

UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.67 Å) and two longer (2.72 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with two equivalent US6 octahedra, corners with four equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.61 Å) and four longer (2.67 Å) Sc–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edgemore » and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the third S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the fourth S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36052
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; ScUS2; S-Sc-U
OSTI Identifier:
1207123
DOI:
10.17188/1207123

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScUS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207123.
Persson, Kristin, & Project, Materials. Materials Data on ScUS2 by Materials Project. United States. doi:10.17188/1207123.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScUS2 by Materials Project". United States. doi:10.17188/1207123. https://www.osti.gov/servlets/purl/1207123. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207123,
title = {Materials Data on ScUS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.67 Å) and two longer (2.72 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with two equivalent US6 octahedra, corners with four equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.61 Å) and four longer (2.67 Å) Sc–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the third S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the fourth S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1207123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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