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:
- Publication Date:
- Other Number(s):
- mp-551456
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba2CuClO2; Ba-Cl-Cu-O
- OSTI Identifier:
- 1267495
- DOI:
- https://doi.org/10.17188/1267495
Citation Formats
The Materials Project. Materials Data on Ba2CuClO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267495.
The Materials Project. Materials Data on Ba2CuClO2 by Materials Project. United States. doi:https://doi.org/10.17188/1267495
The Materials Project. 2020.
"Materials Data on Ba2CuClO2 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}