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Title: Materials Data on Cs2NaGaF6 by Materials Project

Abstract

Cs2NaGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.18–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shortermore » (2.31 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ga–F bond lengths are 1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-6163
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; Cs2NaGaF6; Cs-F-Ga-Na
OSTI Identifier:
1268482
DOI:
https://doi.org/10.17188/1268482

Citation Formats

The Materials Project. Materials Data on Cs2NaGaF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268482.
The Materials Project. Materials Data on Cs2NaGaF6 by Materials Project. United States. doi:https://doi.org/10.17188/1268482
The Materials Project. 2020. "Materials Data on Cs2NaGaF6 by Materials Project". United States. doi:https://doi.org/10.17188/1268482. https://www.osti.gov/servlets/purl/1268482. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268482,
title = {Materials Data on Cs2NaGaF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.18–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.31 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ga–F bond lengths are 1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom.},
doi = {10.17188/1268482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}