Materials Data on S2I2O11 by Materials Project

doi:10.17188/1203969

Title: Materials Data on S2I2O11 by Materials Project

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Abstract

S2O11I2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four S2O11I2 ribbons oriented in the (0, 0, 1) direction. 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 1.44–1.65 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 2.27 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third 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 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 one I5+ atom. Themore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-29492

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; S2I2O11; I-O-S

OSTI Identifier:: 1203969

DOI:: https://doi.org/10.17188/1203969

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                    The Materials Project. Materials Data on S2I2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203969.

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                    The Materials Project. Materials Data on S2I2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203969

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                    The Materials Project. 2020.  
"Materials Data on S2I2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203969.  https://www.osti.gov/servlets/purl/1203969. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1203969,

  title        = {Materials Data on S2I2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {S2O11I2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four S2O11I2 ribbons oriented in the (0, 0, 1) direction. 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 1.44–1.65 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 2.27 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third 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 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 one I5+ atom. The O–I bond length is 1.76 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.94 Å) and one longer (2.05 Å) O–I bond length. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.77 Å. In the tenth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.94 Å) and one longer (2.06 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.},

  doi          = {10.17188/1203969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203969

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