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Title: Materials Data on Ta3As by Materials Project

Abstract

Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. Theremore » are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.« less

Publication Date:
Other Number(s):
mp-30523
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; Ta3As; As-Ta
OSTI Identifier:
1204922
DOI:
https://doi.org/10.17188/1204922

Citation Formats

The Materials Project. Materials Data on Ta3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204922.
The Materials Project. Materials Data on Ta3As by Materials Project. United States. doi:https://doi.org/10.17188/1204922
The Materials Project. 2020. "Materials Data on Ta3As by Materials Project". United States. doi:https://doi.org/10.17188/1204922. https://www.osti.gov/servlets/purl/1204922. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1204922,
title = {Materials Data on Ta3As by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.},
doi = {10.17188/1204922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}