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Title: Materials Data on Ba2CuClO2 by Materials Project

Abstract

Ba2CuO2Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Cl bond lengths are 3.37 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 Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent ClBa6 octahedra, corners with seven equivalent OBa3Cu tetrahedra, and edges with three equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent OBa3Cu tetrahedra, edges with six equivalent ClBa6 octahedra, and edges with six equivalent OBa3Cu tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-551456
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; Ba2CuClO2; Ba-Cl-Cu-O
OSTI Identifier:
1267495
DOI:
10.17188/1267495

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2CuClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267495.
Persson, Kristin, & Project, Materials. Materials Data on Ba2CuClO2 by Materials Project. United States. doi:10.17188/1267495.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2CuClO2 by Materials Project". United States. doi:10.17188/1267495. https://www.osti.gov/servlets/purl/1267495. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267495,
title = {Materials Data on Ba2CuClO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2CuO2Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Cl bond lengths are 3.37 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 Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent ClBa6 octahedra, corners with seven equivalent OBa3Cu tetrahedra, and edges with three equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent OBa3Cu tetrahedra, edges with six equivalent ClBa6 octahedra, and edges with six equivalent OBa3Cu tetrahedra.},
doi = {10.17188/1267495},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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