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Title: Materials Data on S2I2O11 by Materials Project

Abstract

S2O11I2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.90 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shortermore » (1.77 Å) and one longer (2.99 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.92 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.66 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.95 Å) and one longer (2.05 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) O–I bond length. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms. In the second I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms.« less

Publication Date:
Other Number(s):
mp-1202716
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; S2I2O11; I-O-S
OSTI Identifier:
1694854
DOI:
https://doi.org/10.17188/1694854

Citation Formats

The Materials Project. Materials Data on S2I2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694854.
The Materials Project. Materials Data on S2I2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1694854
The Materials Project. 2020. "Materials Data on S2I2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1694854. https://www.osti.gov/servlets/purl/1694854. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694854,
title = {Materials Data on S2I2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {S2O11I2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.90 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.99 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.92 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.66 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.95 Å) and one longer (2.05 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) O–I bond length. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms. In the second I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms.},
doi = {10.17188/1694854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}