U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Cu3(BrO2)2 by Materials Project
Abstract
Ba2Cu3O4Br2 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 Br1- atoms. All Ba–O bond lengths are 2.84 Å. All Ba–Br bond lengths are 3.32 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 1.98 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 1.91 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent BrBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent BrBa4 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-23129
- 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; Ba2Cu3(BrO2)2; Ba-Br-Cu-O
- OSTI Identifier:
- 1199254
- DOI:
- https://doi.org/10.17188/1199254
Citation Formats
The Materials Project. Materials Data on Ba2Cu3(BrO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199254.
The Materials Project. Materials Data on Ba2Cu3(BrO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199254
The Materials Project. 2020.
"Materials Data on Ba2Cu3(BrO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199254. https://www.osti.gov/servlets/purl/1199254. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199254,
title = {Materials Data on Ba2Cu3(BrO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Cu3O4Br2 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 Br1- atoms. All Ba–O bond lengths are 2.84 Å. All Ba–Br bond lengths are 3.32 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 1.98 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 1.91 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent BrBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent BrBa4 tetrahedra.},
doi = {10.17188/1199254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}