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Title: Materials Data on CsNaSnF6 by Materials Project

Abstract

CsNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.48 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the second F1-more » site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14380
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; CsNaSnF6; Cs-F-Na-Sn
OSTI Identifier:
1190642
DOI:
10.17188/1190642

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsNaSnF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190642.
Persson, Kristin, & Project, Materials. Materials Data on CsNaSnF6 by Materials Project. United States. doi:10.17188/1190642.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsNaSnF6 by Materials Project". United States. doi:10.17188/1190642. https://www.osti.gov/servlets/purl/1190642. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1190642,
title = {Materials Data on CsNaSnF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.48 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom.},
doi = {10.17188/1190642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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