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Title: Materials Data on Tc2As3 by Materials Project

Abstract

Tc2As3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of distorted edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Tc–As bond distances ranging from 2.47–2.71 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of distorted edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Tc–As bond distances ranging from 2.48–2.60 Å. In the third Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Tc–As bond distances ranging from 2.46–2.58 Å. In the fourth Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Tc–As bond distances ranging from 2.45–2.58 Å. There are six inequivalent As+0.33- sites. In themore » first As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.49 Å. In the second As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. In the third As+0.33- site, As+0.33- is bonded in a distorted rectangular see-saw-like geometry to four Tc+0.50+ atoms. In the fourth As+0.33- site, As+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the fifth As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.82 Å. In the sixth As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.70 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-8886
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; Tc2As3; As-Tc
OSTI Identifier:
1312809
DOI:
https://doi.org/10.17188/1312809

Citation Formats

The Materials Project. Materials Data on Tc2As3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312809.
The Materials Project. Materials Data on Tc2As3 by Materials Project. United States. doi:https://doi.org/10.17188/1312809
The Materials Project. 2020. "Materials Data on Tc2As3 by Materials Project". United States. doi:https://doi.org/10.17188/1312809. https://www.osti.gov/servlets/purl/1312809. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1312809,
title = {Materials Data on Tc2As3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tc2As3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of distorted edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Tc–As bond distances ranging from 2.47–2.71 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of distorted edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Tc–As bond distances ranging from 2.48–2.60 Å. In the third Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Tc–As bond distances ranging from 2.46–2.58 Å. In the fourth Tc+0.50+ site, Tc+0.50+ is bonded to six As+0.33- atoms to form a mixture of edge, face, and corner-sharing TcAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Tc–As bond distances ranging from 2.45–2.58 Å. There are six inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.49 Å. In the second As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. In the third As+0.33- site, As+0.33- is bonded in a distorted rectangular see-saw-like geometry to four Tc+0.50+ atoms. In the fourth As+0.33- site, As+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the fifth As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.82 Å. In the sixth As+0.33- site, As+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one As+0.33- atom. The As–As bond length is 2.70 Å.},
doi = {10.17188/1312809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}