DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K5Ta(TlAs2)2 by Materials Project

Abstract

K5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Tl1+ and three As3- atoms. The K–Tl bond length is 3.48 Å. There are one shorter (3.64 Å) and two longer (3.76 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.57 Å) and one longer (3.66 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.42–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.64 Å) and one longer (3.73 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.30–3.70 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.53 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five K1+ and two As3- atoms. There aremore » one shorter (2.79 Å) and one longer (2.96 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.87 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six K1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1211936
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; K5Ta(TlAs2)2; As-K-Ta-Tl
OSTI Identifier:
1738061
DOI:
https://doi.org/10.17188/1738061

Citation Formats

The Materials Project. Materials Data on K5Ta(TlAs2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738061.
The Materials Project. Materials Data on K5Ta(TlAs2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738061
The Materials Project. 2020. "Materials Data on K5Ta(TlAs2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738061. https://www.osti.gov/servlets/purl/1738061. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738061,
title = {Materials Data on K5Ta(TlAs2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Tl1+ and three As3- atoms. The K–Tl bond length is 3.48 Å. There are one shorter (3.64 Å) and two longer (3.76 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.57 Å) and one longer (3.66 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.42–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.64 Å) and one longer (3.73 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.30–3.70 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.53 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five K1+ and two As3- atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.87 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six K1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four K1+, one Ta5+, and one Tl1+ atom.},
doi = {10.17188/1738061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}