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Title: Materials Data on LiSc(TlCl3)2 by Materials Project

Abstract

LiSc(TlCl3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Tl–Cl bond lengths are 3.59 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, one Sc3+, and four equivalent Tl1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1205649
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; LiSc(TlCl3)2; Cl-Li-Sc-Tl
OSTI Identifier:
1740335
DOI:
https://doi.org/10.17188/1740335

Citation Formats

The Materials Project. Materials Data on LiSc(TlCl3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740335.
The Materials Project. Materials Data on LiSc(TlCl3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740335
The Materials Project. 2020. "Materials Data on LiSc(TlCl3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740335. https://www.osti.gov/servlets/purl/1740335. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740335,
title = {Materials Data on LiSc(TlCl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSc(TlCl3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Tl–Cl bond lengths are 3.59 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, one Sc3+, and four equivalent Tl1+ atoms.},
doi = {10.17188/1740335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}