U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNa4Cu3F12 by Materials Project
Abstract
Na4BaCu3F12 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–33°. All Na–F bond lengths are 2.27 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.28 Å) and two longer (2.34 Å) Na–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent NaF6 octahedra and faces with six equivalent CuF6 octahedra. There are six shorter (2.79 Å) and six longer (2.87 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent NaF6 octahedra and facesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-653631
- 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; BaNa4Cu3F12; Ba-Cu-F-Na
- OSTI Identifier:
- 1281232
- DOI:
- https://doi.org/10.17188/1281232
Citation Formats
The Materials Project. Materials Data on BaNa4Cu3F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281232.
The Materials Project. Materials Data on BaNa4Cu3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1281232
The Materials Project. 2020.
"Materials Data on BaNa4Cu3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1281232. https://www.osti.gov/servlets/purl/1281232. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281232,
title = {Materials Data on BaNa4Cu3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4BaCu3F12 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–33°. All Na–F bond lengths are 2.27 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.28 Å) and two longer (2.34 Å) Na–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent NaF6 octahedra and faces with six equivalent CuF6 octahedra. There are six shorter (2.79 Å) and six longer (2.87 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent NaF6 octahedra and faces with six equivalent CuF6 octahedra. There are six shorter (2.79 Å) and six longer (2.90 Å) Ba–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+, one Ba2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1281232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}