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Title: Materials Data on TlPS3 by Materials Project

Abstract

TlPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.38–3.79 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.15 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and two equivalent P5+ atoms.

Publication Date:
Other Number(s):
mp-8249
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; TlPS3; P-S-Tl
OSTI Identifier:
1307988
DOI:
https://doi.org/10.17188/1307988

Citation Formats

The Materials Project. Materials Data on TlPS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307988.
The Materials Project. Materials Data on TlPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1307988
The Materials Project. 2020. "Materials Data on TlPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1307988. https://www.osti.gov/servlets/purl/1307988. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1307988,
title = {Materials Data on TlPS3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.38–3.79 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.15 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and two equivalent P5+ atoms.},
doi = {10.17188/1307988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}