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Title: Materials Data on Ta2As by Materials Project

Abstract

Ta2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to five As atoms to form distorted edge-sharing TaAs5 trigonal bipyramids. There are a spread of Ta–As bond distances ranging from 2.60–2.63 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.86 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.59 Å) and one longer (2.71 Å) Ta–As bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.77 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Ta–As bond distances ranging from 2.65–3.14 Å. There are three inequivalent As sites.more » 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. In the third As site, As is bonded to seven Ta atoms to form distorted edge-sharing AsTa7 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-672222
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; Ta2As; As-Ta
OSTI Identifier:
1281781
DOI:
10.17188/1281781

Citation Formats

The Materials Project. Materials Data on Ta2As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281781.
The Materials Project. Materials Data on Ta2As by Materials Project. United States. doi:10.17188/1281781.
The Materials Project. 2020. "Materials Data on Ta2As by Materials Project". United States. doi:10.17188/1281781. https://www.osti.gov/servlets/purl/1281781. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281781,
title = {Materials Data on Ta2As by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to five As atoms to form distorted edge-sharing TaAs5 trigonal bipyramids. There are a spread of Ta–As bond distances ranging from 2.60–2.63 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.86 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.59 Å) and one longer (2.71 Å) Ta–As bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.77 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Ta–As bond distances ranging from 2.65–3.14 Å. There are three 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. In the third As site, As is bonded to seven Ta atoms to form distorted edge-sharing AsTa7 pentagonal bipyramids.},
doi = {10.17188/1281781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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