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Title: Materials Data on NaScTl2F6 by Materials Project

Abstract

NaScTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 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 Na–F bond lengths are 2.34 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. 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 NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Tl–F bond lengths are 3.10 Å. F1- is bonded in a distorted linear geometry to one Na1+, one Sc3+, and four equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-1205541
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; NaScTl2F6; F-Na-Sc-Tl
OSTI Identifier:
1728975
DOI:
https://doi.org/10.17188/1728975

Citation Formats

The Materials Project. Materials Data on NaScTl2F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728975.
The Materials Project. Materials Data on NaScTl2F6 by Materials Project. United States. doi:https://doi.org/10.17188/1728975
The Materials Project. 2020. "Materials Data on NaScTl2F6 by Materials Project". United States. doi:https://doi.org/10.17188/1728975. https://www.osti.gov/servlets/purl/1728975. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1728975,
title = {Materials Data on NaScTl2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaScTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 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 Na–F bond lengths are 2.34 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. 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 NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Tl–F bond lengths are 3.10 Å. F1- is bonded in a distorted linear geometry to one Na1+, one Sc3+, and four equivalent Tl1+ atoms.},
doi = {10.17188/1728975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}