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Title: Materials Data on Ba2Cu3(ClO2)2 by Materials Project

Abstract

Ba2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent ClBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent ClBa4 tetrahedra.

Publication Date:
Other Number(s):
mp-23085
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; Ba2Cu3(ClO2)2; Ba-Cl-Cu-O
OSTI Identifier:
1199223
DOI:
https://doi.org/10.17188/1199223

Citation Formats

The Materials Project. Materials Data on Ba2Cu3(ClO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199223.
The Materials Project. Materials Data on Ba2Cu3(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199223
The Materials Project. 2020. "Materials Data on Ba2Cu3(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199223. https://www.osti.gov/servlets/purl/1199223. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199223,
title = {Materials Data on Ba2Cu3(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent ClBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent ClBa4 tetrahedra.},
doi = {10.17188/1199223},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}