U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CuF6 by Materials Project
Abstract
Ba2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.18 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.11 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-554352
- 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; Ba2CuF6; Ba-Cu-F
- OSTI Identifier:
- 1267864
- DOI:
- https://doi.org/10.17188/1267864
Citation Formats
The Materials Project. Materials Data on Ba2CuF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267864.
The Materials Project. Materials Data on Ba2CuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1267864
The Materials Project. 2020.
"Materials Data on Ba2CuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1267864. https://www.osti.gov/servlets/purl/1267864. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1267864,
title = {Materials Data on Ba2CuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.18 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.11 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.},
doi = {10.17188/1267864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}