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Title: Materials Data on SnPSe3 by Materials Project

Abstract

SnPSe3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.91–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.17 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.23 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distortedmore » L-shaped geometry to one Sn2+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-570370
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:
1275657
DOI:
10.17188/1275657

Citation Formats

The Materials Project. Materials Data on SnPSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275657.
The Materials Project. Materials Data on SnPSe3 by Materials Project. United States. doi:10.17188/1275657.
The Materials Project. 2020. "Materials Data on SnPSe3 by Materials Project". United States. doi:10.17188/1275657. https://www.osti.gov/servlets/purl/1275657. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275657,
title = {Materials Data on SnPSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {SnPSe3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.91–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.17 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.23 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.},
doi = {10.17188/1275657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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