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Title: Materials Data on CsAlNiF6 by Materials Project

Abstract

CsNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.33 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are two shorter (2.01 Å) and four longer (2.05 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Al3+ atom.

Publication Date:
Other Number(s):
mp-1225930
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; CsAlNiF6; Al-Cs-F-Ni
OSTI Identifier:
1744902
DOI:
https://doi.org/10.17188/1744902

Citation Formats

The Materials Project. Materials Data on CsAlNiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744902.
The Materials Project. Materials Data on CsAlNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1744902
The Materials Project. 2020. "Materials Data on CsAlNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1744902. https://www.osti.gov/servlets/purl/1744902. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744902,
title = {Materials Data on CsAlNiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.33 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are two shorter (2.01 Å) and four longer (2.05 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There is four shorter (1.82 Å) and two longer (1.86 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Al3+ atom.},
doi = {10.17188/1744902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}