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

Title: Materials Data on TlBi(PS3)2 by Materials Project

Abstract

TlBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.65 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in amore » 2-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-556592
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(PS3)2; Bi-P-S-Tl
OSTI Identifier:
1269437
DOI:
10.17188/1269437

Citation Formats

The Materials Project. Materials Data on TlBi(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269437.
The Materials Project. Materials Data on TlBi(PS3)2 by Materials Project. United States. doi:10.17188/1269437.
The Materials Project. 2020. "Materials Data on TlBi(PS3)2 by Materials Project". United States. doi:10.17188/1269437. https://www.osti.gov/servlets/purl/1269437. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1269437,
title = {Materials Data on TlBi(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.65 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom.},
doi = {10.17188/1269437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: