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Title: Materials Data on TlSb(PSe3)2 by Materials Project

Abstract

TlSb(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.56 Å. Sb1- is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.70–3.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in amore » 1-coordinate geometry to two equivalent Tl3+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1105142
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; TlSb(PSe3)2; P-Sb-Se-Tl
OSTI Identifier:
1676552
DOI:
https://doi.org/10.17188/1676552

Citation Formats

The Materials Project. Materials Data on TlSb(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676552.
The Materials Project. Materials Data on TlSb(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676552
The Materials Project. 2020. "Materials Data on TlSb(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676552. https://www.osti.gov/servlets/purl/1676552. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1676552,
title = {Materials Data on TlSb(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlSb(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.56 Å. Sb1- is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.70–3.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom.},
doi = {10.17188/1676552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}