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Title: Materials Data on Tc3As by Materials Project

Abstract

Tc3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent As5+ atoms to form TcTc8As4 cuboctahedra that share corners with twelve equivalent TcTc8As4 cuboctahedra, edges with eight equivalent TcTc8As4 cuboctahedra, edges with eight equivalent AsTc12 cuboctahedra, faces with four equivalent AsTc12 cuboctahedra, and faces with ten equivalent TcTc8As4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.80 Å) Tc–Tc bond lengths. All Tc–As bond lengths are 2.80 Å. In the second Tc+1.67- site, Tc+1.67- is bonded in a distorted square co-planar geometry to eight equivalent Tc+1.67- and four equivalent As5+ atoms. All Tc–As bond lengths are 2.66 Å. As5+ is bonded to twelve Tc+1.67- atoms to form AsTc12 cuboctahedra that share corners with four equivalent AsTc12 cuboctahedra, edges with eight equivalent AsTc12 cuboctahedra, edges with sixteen equivalent TcTc8As4 cuboctahedra, faces with four equivalent AsTc12 cuboctahedra, and faces with eight equivalent TcTc8As4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-972324
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; Tc3As; As-Tc
OSTI Identifier:
1313807
DOI:
https://doi.org/10.17188/1313807

Citation Formats

The Materials Project. Materials Data on Tc3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313807.
The Materials Project. Materials Data on Tc3As by Materials Project. United States. doi:https://doi.org/10.17188/1313807
The Materials Project. 2020. "Materials Data on Tc3As by Materials Project". United States. doi:https://doi.org/10.17188/1313807. https://www.osti.gov/servlets/purl/1313807. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1313807,
title = {Materials Data on Tc3As by Materials Project},
author = {The Materials Project},
abstractNote = {Tc3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to eight Tc+1.67- and four equivalent As5+ atoms to form TcTc8As4 cuboctahedra that share corners with twelve equivalent TcTc8As4 cuboctahedra, edges with eight equivalent TcTc8As4 cuboctahedra, edges with eight equivalent AsTc12 cuboctahedra, faces with four equivalent AsTc12 cuboctahedra, and faces with ten equivalent TcTc8As4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.80 Å) Tc–Tc bond lengths. All Tc–As bond lengths are 2.80 Å. In the second Tc+1.67- site, Tc+1.67- is bonded in a distorted square co-planar geometry to eight equivalent Tc+1.67- and four equivalent As5+ atoms. All Tc–As bond lengths are 2.66 Å. As5+ is bonded to twelve Tc+1.67- atoms to form AsTc12 cuboctahedra that share corners with four equivalent AsTc12 cuboctahedra, edges with eight equivalent AsTc12 cuboctahedra, edges with sixteen equivalent TcTc8As4 cuboctahedra, faces with four equivalent AsTc12 cuboctahedra, and faces with eight equivalent TcTc8As4 cuboctahedra.},
doi = {10.17188/1313807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}