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Title: Materials Data on Ba2CuBrO2 by Materials Project

Abstract

Ba2CuO2Br crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Br bond lengths are 3.49 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent BrBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with three equivalent BrBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent BrBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with three equivalent BrBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. All O–Ba bond lengths are 2.60 Å. Br1- is bonded to six equivalent Ba2+ atoms to form distorted BrBa6 octahedra that share corners with six OBa3Cu tetrahedra, edges with six equivalent BrBa6 octahedra, and edges with six OBa3Cumore » tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-552934
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; Ba2CuBrO2; Ba-Br-Cu-O
OSTI Identifier:
1267588
DOI:
https://doi.org/10.17188/1267588

Citation Formats

The Materials Project. Materials Data on Ba2CuBrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267588.
The Materials Project. Materials Data on Ba2CuBrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1267588
The Materials Project. 2020. "Materials Data on Ba2CuBrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1267588. https://www.osti.gov/servlets/purl/1267588. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267588,
title = {Materials Data on Ba2CuBrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CuO2Br crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Br bond lengths are 3.49 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent BrBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with three equivalent BrBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent BrBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with three equivalent BrBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. All O–Ba bond lengths are 2.60 Å. Br1- is bonded to six equivalent Ba2+ atoms to form distorted BrBa6 octahedra that share corners with six OBa3Cu tetrahedra, edges with six equivalent BrBa6 octahedra, and edges with six OBa3Cu tetrahedra.},
doi = {10.17188/1267588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}