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Title: Materials Data on CsAlCuF6 by Materials Project

Abstract

CsCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.15 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 44–46°. There are a spread of Cu–F bond distances ranging from 1.96–2.12 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 29–45°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom. In the fourth F1- site, F1- ismore » bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-510370
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; CsAlCuF6; Al-Cs-Cu-F
OSTI Identifier:
1262901
DOI:
https://doi.org/10.17188/1262901

Citation Formats

The Materials Project. Materials Data on CsAlCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262901.
The Materials Project. Materials Data on CsAlCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1262901
The Materials Project. 2020. "Materials Data on CsAlCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1262901. https://www.osti.gov/servlets/purl/1262901. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1262901,
title = {Materials Data on CsAlCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.15 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 44–46°. There are a spread of Cu–F bond distances ranging from 1.96–2.12 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 29–45°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.},
doi = {10.17188/1262901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}