U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3SbF12 by Materials Project
Abstract
Cu3SbF12 is High-temperature superconductor-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.02 Å) Cu–F bond length. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 1.91 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Sb bond length is 1.91 Å. In the third F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the fourth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sbmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1232290
- 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; Cu3SbF12; Cu-F-Sb
- OSTI Identifier:
- 1651798
- DOI:
- https://doi.org/10.17188/1651798
Citation Formats
The Materials Project. Materials Data on Cu3SbF12 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1651798.
The Materials Project. Materials Data on Cu3SbF12 by Materials Project. United States. doi:https://doi.org/10.17188/1651798
The Materials Project. 2019.
"Materials Data on Cu3SbF12 by Materials Project". United States. doi:https://doi.org/10.17188/1651798. https://www.osti.gov/servlets/purl/1651798. Pub date:Wed Jan 16 00:00:00 EST 2019
@article{osti_1651798,
title = {Materials Data on Cu3SbF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3SbF12 is High-temperature superconductor-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.02 Å) Cu–F bond length. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 1.91 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Sb bond length is 1.91 Å. In the third F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the fourth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sb bond length is 1.91 Å. In the fifth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the sixth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the seventh F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å. In the twelfth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sb bond length is 1.91 Å. In the thirteenth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the fourteenth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sb bond length is 1.91 Å. In the fifteenth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Sb bond length is 1.91 Å. In the sixteenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the eighteenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å.},
doi = {10.17188/1651798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}