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Title: Materials Data on Sr2CuBrO2 by Materials Project

Abstract

Sr2CuO2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Sr–O bond lengths are 2.44 Å. All Sr–Br bond lengths are 3.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sr2+ and one Cu1+ atom to form OSr3Cu tetrahedra that share corners with three equivalent BrSr6 octahedra, corners with seven equivalent OSr3Cu tetrahedra, and edges with three equivalent BrSr6 octahedra. The corner-sharing octahedral tilt angles are 29°. Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 octahedra that share corners with six equivalent OSr3Cu tetrahedra, edges with six equivalent BrSr6 octahedra, and edges with six equivalent OSr3Cu tetrahedra.

Publication Date:
Other Number(s):
mp-552537
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; Sr2CuBrO2; Br-Cu-O-Sr
OSTI Identifier:
1267571
DOI:
10.17188/1267571

Citation Formats

The Materials Project. Materials Data on Sr2CuBrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267571.
The Materials Project. Materials Data on Sr2CuBrO2 by Materials Project. United States. doi:10.17188/1267571.
The Materials Project. 2020. "Materials Data on Sr2CuBrO2 by Materials Project". United States. doi:10.17188/1267571. https://www.osti.gov/servlets/purl/1267571. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267571,
title = {Materials Data on Sr2CuBrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CuO2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Sr–O bond lengths are 2.44 Å. All Sr–Br bond lengths are 3.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sr2+ and one Cu1+ atom to form OSr3Cu tetrahedra that share corners with three equivalent BrSr6 octahedra, corners with seven equivalent OSr3Cu tetrahedra, and edges with three equivalent BrSr6 octahedra. The corner-sharing octahedral tilt angles are 29°. Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 octahedra that share corners with six equivalent OSr3Cu tetrahedra, edges with six equivalent BrSr6 octahedra, and edges with six equivalent OSr3Cu tetrahedra.},
doi = {10.17188/1267571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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