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Title: Materials Data on Cu3B7BrO13 by Materials Project

Abstract

Cu3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.03 Å. Both Cu–Br bond lengths are 3.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. Br1- is bonded to six equivalent Cu2+ atoms to form corner-sharing BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554590
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; Cu3B7BrO13; B-Br-Cu-O
OSTI Identifier:
1267967
DOI:
10.17188/1267967

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu3B7BrO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267967.
Persson, Kristin, & Project, Materials. Materials Data on Cu3B7BrO13 by Materials Project. United States. doi:10.17188/1267967.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu3B7BrO13 by Materials Project". United States. doi:10.17188/1267967. https://www.osti.gov/servlets/purl/1267967. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267967,
title = {Materials Data on Cu3B7BrO13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.03 Å. Both Cu–Br bond lengths are 3.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. Br1- is bonded to six equivalent Cu2+ atoms to form corner-sharing BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1267967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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