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Title: Materials Data on S5(IO9)2 by Materials Project

Abstract

S5(O9I)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two S5(O9I)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent S+5.20+ sites. In the first S+5.20+ site, S+5.20+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the second S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.42 Å) and two longer (1.62 Å) S–O bond length. In the third S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom.more » In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.04 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.37 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.01 Å. I5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197503
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; S5(IO9)2; I-O-S
OSTI Identifier:
1665594
DOI:
https://doi.org/10.17188/1665594

Citation Formats

The Materials Project. Materials Data on S5(IO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665594.
The Materials Project. Materials Data on S5(IO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1665594
The Materials Project. 2020. "Materials Data on S5(IO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1665594. https://www.osti.gov/servlets/purl/1665594. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1665594,
title = {Materials Data on S5(IO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {S5(O9I)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two S5(O9I)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent S+5.20+ sites. In the first S+5.20+ site, S+5.20+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.62 Å. In the second S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is two shorter (1.42 Å) and two longer (1.62 Å) S–O bond length. In the third S+5.20+ site, S+5.20+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+5.20+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.04 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S+5.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.37 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one S+5.20+ and one I5+ atom. The O–I bond length is 2.01 Å. I5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.},
doi = {10.17188/1665594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}