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Title: Materials Data on BaU2S5 by Materials Project

Abstract

BaU2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 2.95–3.10 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.62–3.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and four equivalent U4+ atoms to form distorted SBaU4 square pyramids that share corners with eight SBaU4 square pyramids, corners with four equivalent SBa2U2 tetrahedra, an edgeedge with one SBaU4 square pyramid, edges with four equivalent SBa2U2 tetrahedra, and a faceface with one SBaU4 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent U4+ atoms. In the third S2- site, S2- is bonded to one Ba2+ and four equivalent U4+ atoms to form distorted SBaU4 square pyramids that share corners with four equivalent SBaU4 square pyramids, corners with eight equivalent SBa2U2 tetrahedra, edges with three SBaU4 square pyramids, edges with two equivalent SBa2U2 tetrahedra, and a faceface with one SBaU4 square pyramid. In themore » fourth S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted SBa2U2 tetrahedra that share corners with six SBaU4 square pyramids, corners with six equivalent SBa2U2 tetrahedra, edges with three SBaU4 square pyramids, and an edgeedge with one SBa2U2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1214411
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; BaU2S5; Ba-S-U
OSTI Identifier:
1732594
DOI:
https://doi.org/10.17188/1732594

Citation Formats

The Materials Project. Materials Data on BaU2S5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732594.
The Materials Project. Materials Data on BaU2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1732594
The Materials Project. 2019. "Materials Data on BaU2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1732594. https://www.osti.gov/servlets/purl/1732594. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732594,
title = {Materials Data on BaU2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaU2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 2.95–3.10 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.62–3.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and four equivalent U4+ atoms to form distorted SBaU4 square pyramids that share corners with eight SBaU4 square pyramids, corners with four equivalent SBa2U2 tetrahedra, an edgeedge with one SBaU4 square pyramid, edges with four equivalent SBa2U2 tetrahedra, and a faceface with one SBaU4 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent U4+ atoms. In the third S2- site, S2- is bonded to one Ba2+ and four equivalent U4+ atoms to form distorted SBaU4 square pyramids that share corners with four equivalent SBaU4 square pyramids, corners with eight equivalent SBa2U2 tetrahedra, edges with three SBaU4 square pyramids, edges with two equivalent SBa2U2 tetrahedra, and a faceface with one SBaU4 square pyramid. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted SBa2U2 tetrahedra that share corners with six SBaU4 square pyramids, corners with six equivalent SBa2U2 tetrahedra, edges with three SBaU4 square pyramids, and an edgeedge with one SBa2U2 tetrahedra.},
doi = {10.17188/1732594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}