U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCu3F7 by Materials Project
Abstract
NaCu3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.88 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cu–F bond distances ranging from 1.92–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cu–F bond distances ranging from 1.91–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Cu2+ atoms. In the third F1- site, F1- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29343
- 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; NaCu3F7; Cu-F-Na
- OSTI Identifier:
- 1203698
- DOI:
- https://doi.org/10.17188/1203698
Citation Formats
The Materials Project. Materials Data on NaCu3F7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203698.
The Materials Project. Materials Data on NaCu3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1203698
The Materials Project. 2020.
"Materials Data on NaCu3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1203698. https://www.osti.gov/servlets/purl/1203698. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1203698,
title = {Materials Data on NaCu3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCu3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.88 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cu–F bond distances ranging from 1.92–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cu–F bond distances ranging from 1.91–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Cu2+ atoms.},
doi = {10.17188/1203698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}