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Title: Materials Data on ScTl3F6 by Materials Project

Abstract

ScTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.32 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.64 Å. F1- is bonded in a 2-coordinate geometry to one Sc3+ and five Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1205824
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; ScTl3F6; F-Sc-Tl
OSTI Identifier:
1654162
DOI:
https://doi.org/10.17188/1654162

Citation Formats

The Materials Project. Materials Data on ScTl3F6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654162.
The Materials Project. Materials Data on ScTl3F6 by Materials Project. United States. doi:https://doi.org/10.17188/1654162
The Materials Project. 2019. "Materials Data on ScTl3F6 by Materials Project". United States. doi:https://doi.org/10.17188/1654162. https://www.osti.gov/servlets/purl/1654162. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654162,
title = {Materials Data on ScTl3F6 by Materials Project},
author = {The Materials Project},
abstractNote = {ScTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.32 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.64 Å. F1- is bonded in a 2-coordinate geometry to one Sc3+ and five Tl1+ atoms.},
doi = {10.17188/1654162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}