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Title: Materials Data on Sn7(SI3)2 by Materials Project

Abstract

Sn7(SI3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sn7(SI3)2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sn and two I atoms. Both Sn–Sn bond lengths are 3.01 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Sn–I bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent S atoms. There are one shorter (2.64 Å) and two longer (2.77 Å) Sn–S bond lengths. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. In the fourth Sn site, Sn is bonded to one S and four I atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.68 Å. There are two shorter (3.19 Å) and two longer (3.30 Å) Sn–I bond lengths. S is bonded to four Sn atoms to form a mixture of corner and edge-sharing SSn4 trigonal pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometrymore » to one Sn atom. In the second I site, I is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the third I site, I is bonded in an L-shaped geometry to two equivalent Sn atoms.« less

Publication Date:
Other Number(s):
mp-1208893
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; Sn7(SI3)2; I-S-Sn
OSTI Identifier:
1663809
DOI:
https://doi.org/10.17188/1663809

Citation Formats

The Materials Project. Materials Data on Sn7(SI3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663809.
The Materials Project. Materials Data on Sn7(SI3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663809
The Materials Project. 2020. "Materials Data on Sn7(SI3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663809. https://www.osti.gov/servlets/purl/1663809. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663809,
title = {Materials Data on Sn7(SI3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn7(SI3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sn7(SI3)2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sn and two I atoms. Both Sn–Sn bond lengths are 3.01 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Sn–I bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent S atoms. There are one shorter (2.64 Å) and two longer (2.77 Å) Sn–S bond lengths. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. In the fourth Sn site, Sn is bonded to one S and four I atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.68 Å. There are two shorter (3.19 Å) and two longer (3.30 Å) Sn–I bond lengths. S is bonded to four Sn atoms to form a mixture of corner and edge-sharing SSn4 trigonal pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Sn atom. In the second I site, I is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the third I site, I is bonded in an L-shaped geometry to two equivalent Sn atoms.},
doi = {10.17188/1663809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}