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Title: Materials Data on ScTc3 by Materials Project

Abstract

ScTc3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen Tc1- atoms. There are eight shorter (2.72 Å) and six longer (3.14 Å) Sc–Tc bond lengths. There are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to four equivalent Sc3+ and four equivalent Tc1- atoms to form a mixture of distorted corner, edge, and face-sharing TcSc4Tc4 tetrahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc1- site, Tc1- is bonded in a 8-coordinate geometry to six equivalent Sc3+ and eight equivalent Tc1- atoms.

Authors:
Publication Date:
Other Number(s):
mp-867262
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; ScTc3; Sc-Tc
OSTI Identifier:
1311930
DOI:
https://doi.org/10.17188/1311930

Citation Formats

The Materials Project. Materials Data on ScTc3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311930.
The Materials Project. Materials Data on ScTc3 by Materials Project. United States. doi:https://doi.org/10.17188/1311930
The Materials Project. 2020. "Materials Data on ScTc3 by Materials Project". United States. doi:https://doi.org/10.17188/1311930. https://www.osti.gov/servlets/purl/1311930. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1311930,
title = {Materials Data on ScTc3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScTc3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen Tc1- atoms. There are eight shorter (2.72 Å) and six longer (3.14 Å) Sc–Tc bond lengths. There are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to four equivalent Sc3+ and four equivalent Tc1- atoms to form a mixture of distorted corner, edge, and face-sharing TcSc4Tc4 tetrahedra. All Tc–Tc bond lengths are 2.72 Å. In the second Tc1- site, Tc1- is bonded in a 8-coordinate geometry to six equivalent Sc3+ and eight equivalent Tc1- atoms.},
doi = {10.17188/1311930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}