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Title: Materials Data on Ca3Cu2(BrO2)2 by Materials Project

Abstract

Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-545706
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; Ca3Cu2(BrO2)2; Br-Ca-Cu-O
OSTI Identifier:
1267088
DOI:
10.17188/1267088

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Cu2(BrO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267088.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Cu2(BrO2)2 by Materials Project. United States. doi:10.17188/1267088.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Cu2(BrO2)2 by Materials Project". United States. doi:10.17188/1267088. https://www.osti.gov/servlets/purl/1267088. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267088,
title = {Materials Data on Ca3Cu2(BrO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Cu2O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca3Cu2O4Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.48 Å. All Ca–Br bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- and one Br1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Br bond length is 3.02 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.},
doi = {10.17188/1267088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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