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Title: Materials Data on Sn2SbSe2I3 by Materials Project

Abstract

Sn2SbSe2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Sn2SbSe2I3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three Se2- and two equivalent I1- atoms to form SnSe3I2 square pyramids that share corners with two equivalent SbSeI4 square pyramids and edges with two equivalent SnSe3I2 square pyramids. There are one shorter (2.73 Å) and two longer (3.07 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.13 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.83 Å) Sn–Se bond lengths. Sb3+ is bonded to one Se2- and four I1- atoms to form SbSeI4 square pyramids that share corners with two equivalent SnSe3I2 square pyramids and edges with two equivalent SbSeI4 square pyramids. The Sb–Se bond length is 2.59 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Sb–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Sn2+ and one Sb3+ atom.more » In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.« less

Publication Date:
Other Number(s):
mp-1219043
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; Sn2SbSe2I3; I-Sb-Se-Sn
OSTI Identifier:
1651518
DOI:
https://doi.org/10.17188/1651518

Citation Formats

The Materials Project. Materials Data on Sn2SbSe2I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651518.
The Materials Project. Materials Data on Sn2SbSe2I3 by Materials Project. United States. doi:https://doi.org/10.17188/1651518
The Materials Project. 2020. "Materials Data on Sn2SbSe2I3 by Materials Project". United States. doi:https://doi.org/10.17188/1651518. https://www.osti.gov/servlets/purl/1651518. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1651518,
title = {Materials Data on Sn2SbSe2I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn2SbSe2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Sn2SbSe2I3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three Se2- and two equivalent I1- atoms to form SnSe3I2 square pyramids that share corners with two equivalent SbSeI4 square pyramids and edges with two equivalent SnSe3I2 square pyramids. There are one shorter (2.73 Å) and two longer (3.07 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.13 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.81 Å) and two longer (2.83 Å) Sn–Se bond lengths. Sb3+ is bonded to one Se2- and four I1- atoms to form SbSeI4 square pyramids that share corners with two equivalent SnSe3I2 square pyramids and edges with two equivalent SbSeI4 square pyramids. The Sb–Se bond length is 2.59 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Sb–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Sn2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.},
doi = {10.17188/1651518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}