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Title: Materials Data on Ba2UCu2S5 by Materials Project

Abstract

Ba2Cu2US5 crystallizes in the monoclinic C2/m 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 3.09–3.54 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent US6 octahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.67 Å) and four longer (2.75 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent US6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SBa4Cu2 octahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555358
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; Ba2UCu2S5; Ba-Cu-S-U
OSTI Identifier:
1268767
DOI:
10.17188/1268767

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2UCu2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268767.
Persson, Kristin, & Project, Materials. Materials Data on Ba2UCu2S5 by Materials Project. United States. doi:10.17188/1268767.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2UCu2S5 by Materials Project". United States. doi:10.17188/1268767. https://www.osti.gov/servlets/purl/1268767. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1268767,
title = {Materials Data on Ba2UCu2S5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Cu2US5 crystallizes in the monoclinic C2/m 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 3.09–3.54 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent US6 octahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.67 Å) and four longer (2.75 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent US6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SBa4Cu2 octahedra.},
doi = {10.17188/1268767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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