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Title: Materials Data on K6NbTlAs4 by Materials Project

Abstract

K6NbTlAs4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.19–3.47 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 3.28–3.61 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three As3- atoms. There are one shorter (3.50 Å) and two longer (3.56 Å) K–As bond lengths. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.63 Å) and one longer (3.69 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.37–3.50 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.49–2.56 Å. Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.89 Å. There are three inequivalentmore » As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Nb5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-567820
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; K6NbTlAs4; As-K-Nb-Tl
OSTI Identifier:
1274064
DOI:
https://doi.org/10.17188/1274064

Citation Formats

The Materials Project. Materials Data on K6NbTlAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274064.
The Materials Project. Materials Data on K6NbTlAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1274064
The Materials Project. 2020. "Materials Data on K6NbTlAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1274064. https://www.osti.gov/servlets/purl/1274064. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274064,
title = {Materials Data on K6NbTlAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {K6NbTlAs4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.19–3.47 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 3.28–3.61 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three As3- atoms. There are one shorter (3.50 Å) and two longer (3.56 Å) K–As bond lengths. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.63 Å) and one longer (3.69 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.37–3.50 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.49–2.56 Å. Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.89 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Nb5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom.},
doi = {10.17188/1274064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}