DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuAsF7 by Materials Project

Abstract

CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-31237
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; CuAsF7; As-Cu-F
OSTI Identifier:
1205527
DOI:
https://doi.org/10.17188/1205527

Citation Formats

The Materials Project. Materials Data on CuAsF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205527.
The Materials Project. Materials Data on CuAsF7 by Materials Project. United States. doi:https://doi.org/10.17188/1205527
The Materials Project. 2020. "Materials Data on CuAsF7 by Materials Project". United States. doi:https://doi.org/10.17188/1205527. https://www.osti.gov/servlets/purl/1205527. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205527,
title = {Materials Data on CuAsF7 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.},
doi = {10.17188/1205527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}