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Title: Materials Data on RbCuF3 by Materials Project

Abstract

RbCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.96 Å) and four longer (3.06 Å) Rb–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.90–2.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-8858
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; RbCuF3; Cu-F-Rb
OSTI Identifier:
1312770
DOI:
https://doi.org/10.17188/1312770

Citation Formats

The Materials Project. Materials Data on RbCuF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312770.
The Materials Project. Materials Data on RbCuF3 by Materials Project. United States. doi:https://doi.org/10.17188/1312770
The Materials Project. 2020. "Materials Data on RbCuF3 by Materials Project". United States. doi:https://doi.org/10.17188/1312770. https://www.osti.gov/servlets/purl/1312770. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1312770,
title = {Materials Data on RbCuF3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.96 Å) and four longer (3.06 Å) Rb–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.90–2.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1312770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}