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Title: Materials Data on SnPS3 by Materials Project

Abstract

SnPS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.79–3.14 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one P4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4252
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; SnPS3; P-S-Sn
OSTI Identifier:
1208004
DOI:
10.17188/1208004

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SnPS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208004.
Persson, Kristin, & Project, Materials. Materials Data on SnPS3 by Materials Project. United States. doi:10.17188/1208004.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SnPS3 by Materials Project". United States. doi:10.17188/1208004. https://www.osti.gov/servlets/purl/1208004. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208004,
title = {Materials Data on SnPS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SnPS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.79–3.14 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one P4+ atom.},
doi = {10.17188/1208004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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