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Title: Materials Data on Ba2Cu(SBr)2 by Materials Project

Abstract

Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Br1- atoms. There are one shorter (2.99 Å) and four longer (3.59 Å) Ba–S bond lengths. All Ba–Br bond lengths are 3.43 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.40 Å. All Cu–Br bond lengths are 2.54 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom. Br1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1147540
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; Ba2Cu(SBr)2; Ba-Br-Cu-S
OSTI Identifier:
1729915
DOI:
https://doi.org/10.17188/1729915

Citation Formats

The Materials Project. Materials Data on Ba2Cu(SBr)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1729915.
The Materials Project. Materials Data on Ba2Cu(SBr)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729915
The Materials Project. 2018. "Materials Data on Ba2Cu(SBr)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729915. https://www.osti.gov/servlets/purl/1729915. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1729915,
title = {Materials Data on Ba2Cu(SBr)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Br1- atoms. There are one shorter (2.99 Å) and four longer (3.59 Å) Ba–S bond lengths. All Ba–Br bond lengths are 3.43 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.40 Å. All Cu–Br bond lengths are 2.54 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom. Br1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1729915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}