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Title: Materials Data on BaUS3 by Materials Project

Abstract

BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.63 Å. U4+ is bonded to six S2- atoms to form corner-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of U–S bond distances ranging from 2.67–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted corner-sharing SBa2U2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-3601
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaUS3; Ba-S-U
OSTI Identifier:
1207114
DOI:
https://doi.org/10.17188/1207114

Citation Formats

The Materials Project. Materials Data on BaUS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207114.
The Materials Project. Materials Data on BaUS3 by Materials Project. United States. doi:https://doi.org/10.17188/1207114
The Materials Project. 2020. "Materials Data on BaUS3 by Materials Project". United States. doi:https://doi.org/10.17188/1207114. https://www.osti.gov/servlets/purl/1207114. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207114,
title = {Materials Data on BaUS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.63 Å. U4+ is bonded to six S2- atoms to form corner-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of U–S bond distances ranging from 2.67–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted corner-sharing SBa2U2 tetrahedra.},
doi = {10.17188/1207114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}