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Title: Materials Data on Sn7(SBr5)2 by Materials Project

Abstract

Sn7(SBr5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn7(SBr5)2 sheet oriented in the (0, 1, 0) direction. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.69 Å) and one longer (2.83 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Sn–Br bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.80–3.34 Å. In the fourth Sn2+ site, Sn2+ is bonded to five Br1- atoms to form distorted corner-sharing SnBr5 trigonal bipyramids. There are a spread of Sn–Br bond distances ranging from 2.77–3.34 Å. In the fifth Sn2+ site, Sn2+ is bonded to onemore » S2- and four Br1- atoms to form corner-sharing SnSBr4 square pyramids. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.83–3.27 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.63–2.82 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.82–3.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Sn2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.« less

Publication Date:
Other Number(s):
mp-674324
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(SBr5)2; Br-S-Sn
OSTI Identifier:
1282454
DOI:
10.17188/1282454

Citation Formats

The Materials Project. Materials Data on Sn7(SBr5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282454.
The Materials Project. Materials Data on Sn7(SBr5)2 by Materials Project. United States. doi:10.17188/1282454.
The Materials Project. 2020. "Materials Data on Sn7(SBr5)2 by Materials Project". United States. doi:10.17188/1282454. https://www.osti.gov/servlets/purl/1282454. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282454,
title = {Materials Data on Sn7(SBr5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn7(SBr5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn7(SBr5)2 sheet oriented in the (0, 1, 0) direction. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.69 Å) and one longer (2.83 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Sn–Br bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.80–3.34 Å. In the fourth Sn2+ site, Sn2+ is bonded to five Br1- atoms to form distorted corner-sharing SnBr5 trigonal bipyramids. There are a spread of Sn–Br bond distances ranging from 2.77–3.34 Å. In the fifth Sn2+ site, Sn2+ is bonded to one S2- and four Br1- atoms to form corner-sharing SnSBr4 square pyramids. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.83–3.27 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.63–2.82 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.82–3.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Sn2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.},
doi = {10.17188/1282454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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