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Title: Materials Data on SnPSe3 by Materials Project

Abstract

SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- atom.

Publication Date:
Other Number(s):
mp-673705
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; SnPSe3; P-Se-Sn
OSTI Identifier:
1282394
DOI:
10.17188/1282394

Citation Formats

The Materials Project. Materials Data on SnPSe3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282394.
The Materials Project. Materials Data on SnPSe3 by Materials Project. United States. doi:10.17188/1282394.
The Materials Project. 2017. "Materials Data on SnPSe3 by Materials Project". United States. doi:10.17188/1282394. https://www.osti.gov/servlets/purl/1282394. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1282394,
title = {Materials Data on SnPSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- atom.},
doi = {10.17188/1282394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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