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Title: Materials Data on RbAlCuF6 by Materials Project

Abstract

RbCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.98–3.11 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–F bond distances ranging from 1.90–2.17 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Al–F bond distances ranging from 1.81–1.85 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 Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Cu2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1-more » site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1209376
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; RbAlCuF6; Al-Cu-F-Rb
OSTI Identifier:
1724825
DOI:
https://doi.org/10.17188/1724825

Citation Formats

The Materials Project. Materials Data on RbAlCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724825.
The Materials Project. Materials Data on RbAlCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1724825
The Materials Project. 2020. "Materials Data on RbAlCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1724825. https://www.osti.gov/servlets/purl/1724825. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1724825,
title = {Materials Data on RbAlCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.98–3.11 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–F bond distances ranging from 1.90–2.17 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Al–F bond distances ranging from 1.81–1.85 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 Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Cu2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one Al3+ atom.},
doi = {10.17188/1724825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}