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

Abstract

TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–4.09 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–4.08 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.20 Å. In the second Bi1+ site, Bi1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.58 Å. There are four 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 2.15–2.25 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 2.18–2.25 Å.more » In the third 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 2.19–2.26 Å. In the fourth 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 2.19–2.24 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi1+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-567917
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; TlBi(PSe3)2; Bi-P-Se-Tl
OSTI Identifier:
1274127
DOI:
10.17188/1274127

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlBi(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274127.
Persson, Kristin, & Project, Materials. Materials Data on TlBi(PSe3)2 by Materials Project. United States. doi:10.17188/1274127.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlBi(PSe3)2 by Materials Project". United States. doi:10.17188/1274127. https://www.osti.gov/servlets/purl/1274127. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1274127,
title = {Materials Data on TlBi(PSe3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.37–4.09 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–4.08 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.20 Å. In the second Bi1+ site, Bi1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.91–3.58 Å. There are four 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 2.15–2.25 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 2.18–2.25 Å. In the third 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 2.19–2.26 Å. In the fourth 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 2.19–2.24 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi1+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi1+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Tl1+, one Bi1+, and one P5+ atom.},
doi = {10.17188/1274127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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