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Title: Materials Data on RbVCuF6 by Materials Project

Abstract

RbVCuF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.31 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of V–F bond distances ranging from 1.93–1.98 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–F bond distances ranging from 1.90–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Cu1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms.more » In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1209206
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; RbVCuF6; Cu-F-Rb-V
OSTI Identifier:
1758345
DOI:
https://doi.org/10.17188/1758345

Citation Formats

The Materials Project. Materials Data on RbVCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758345.
The Materials Project. Materials Data on RbVCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1758345
The Materials Project. 2020. "Materials Data on RbVCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1758345. https://www.osti.gov/servlets/purl/1758345. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758345,
title = {Materials Data on RbVCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {RbVCuF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.31 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of V–F bond distances ranging from 1.93–1.98 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–F bond distances ranging from 1.90–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Cu1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom.},
doi = {10.17188/1758345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}