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Title: Materials Data on Ca2Cu(BrO)2 by Materials Project

Abstract

Ca2CuBr2O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca2CuBr2O2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.50 Å. All Ca–Br bond lengths are 3.10 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Br bond lengths are 3.01 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.

Publication Date:
Other Number(s):
mp-545481
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; Ca2Cu(BrO)2; Br-Ca-Cu-O
OSTI Identifier:
1267001
DOI:
https://doi.org/10.17188/1267001

Citation Formats

The Materials Project. Materials Data on Ca2Cu(BrO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267001.
The Materials Project. Materials Data on Ca2Cu(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267001
The Materials Project. 2020. "Materials Data on Ca2Cu(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267001. https://www.osti.gov/servlets/purl/1267001. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267001,
title = {Materials Data on Ca2Cu(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CuBr2O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca2CuBr2O2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.50 Å. All Ca–Br bond lengths are 3.10 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Br bond lengths are 3.01 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.},
doi = {10.17188/1267001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}