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Title: Materials Data on K7TaAs4 by Materials Project

Abstract

K7TaAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent TaAs4 tetrahedra, corners with four equivalent KAs4 tetrahedra, and an edgeedge with one TaAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.25–3.47 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.79 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. The K–K bond length is 3.35 Å. There are a spread of K–As bond distances ranging from 3.19–3.56 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.86 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (3.25 Å) and two longer (3.35 Å) K–As bond lengths. Ta5+ is bondedmore » to four As3- atoms to form TaAs4 tetrahedra that share corners with four equivalent KAs4 tetrahedra and edges with two equivalent KAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.51–2.55 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to seven K1+ and one Ta5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Ta5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-18073
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; K7TaAs4; As-K-Ta
OSTI Identifier:
1192876
DOI:
https://doi.org/10.17188/1192876

Citation Formats

The Materials Project. Materials Data on K7TaAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192876.
The Materials Project. Materials Data on K7TaAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1192876
The Materials Project. 2020. "Materials Data on K7TaAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1192876. https://www.osti.gov/servlets/purl/1192876. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1192876,
title = {Materials Data on K7TaAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {K7TaAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent TaAs4 tetrahedra, corners with four equivalent KAs4 tetrahedra, and an edgeedge with one TaAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.25–3.47 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.79 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. The K–K bond length is 3.35 Å. There are a spread of K–As bond distances ranging from 3.19–3.56 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.86 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (3.25 Å) and two longer (3.35 Å) K–As bond lengths. Ta5+ is bonded to four As3- atoms to form TaAs4 tetrahedra that share corners with four equivalent KAs4 tetrahedra and edges with two equivalent KAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.51–2.55 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to seven K1+ and one Ta5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Ta5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Ta5+ atom.},
doi = {10.17188/1192876},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}