Materials Data on S2I2O11 by Materials Project

doi:10.17188/1694854

Title: Materials Data on S2I2O11 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1202716

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:: 1694854

DOI:: https://doi.org/10.17188/1694854

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                    The Materials Project. Materials Data on S2I2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694854.

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                    The Materials Project. Materials Data on S2I2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694854

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                    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

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@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         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1694854

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