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Title: Materials Data on Sn2SeS by Materials Project

Abstract

Sn2SeS crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sn2SeS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Sn–Se bond length is 2.80 Å. Both Sn–S bond lengths are 2.71 Å. In the second Sn2+ site, Sn2+ is bonded to four equivalent Se2- and one S2- atom to form a mixture of distorted edge and corner-sharing SnSe4S square pyramids. There are two shorter (2.81 Å) and two longer (3.32 Å) Sn–Se bond lengths. The Sn–S bond length is 2.66 Å. Se2- is bonded in a 3-coordinate geometry to five Sn2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.

Publication Date:
Other Number(s):
mp-1218960
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; Sn2SeS; S-Se-Sn
OSTI Identifier:
1667147
DOI:
https://doi.org/10.17188/1667147

Citation Formats

The Materials Project. Materials Data on Sn2SeS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667147.
The Materials Project. Materials Data on Sn2SeS by Materials Project. United States. doi:https://doi.org/10.17188/1667147
The Materials Project. 2020. "Materials Data on Sn2SeS by Materials Project". United States. doi:https://doi.org/10.17188/1667147. https://www.osti.gov/servlets/purl/1667147. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1667147,
title = {Materials Data on Sn2SeS by Materials Project},
author = {The Materials Project},
abstractNote = {Sn2SeS crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sn2SeS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Se2- and two equivalent S2- atoms. The Sn–Se bond length is 2.80 Å. Both Sn–S bond lengths are 2.71 Å. In the second Sn2+ site, Sn2+ is bonded to four equivalent Se2- and one S2- atom to form a mixture of distorted edge and corner-sharing SnSe4S square pyramids. There are two shorter (2.81 Å) and two longer (3.32 Å) Sn–Se bond lengths. The Sn–S bond length is 2.66 Å. Se2- is bonded in a 3-coordinate geometry to five Sn2+ atoms. S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.},
doi = {10.17188/1667147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}