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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-29343
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}