Materials Data on HIO3 by Materials Project

doi:10.17188/1269232

Title: Materials Data on HIO3 by Materials Project

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Abstract

HIO3 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HIO3 clusters. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-556216

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; HIO3; H-I-O

OSTI Identifier:: 1269232

DOI:: https://doi.org/10.17188/1269232

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                    The Materials Project. Materials Data on HIO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269232.

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                    The Materials Project. Materials Data on HIO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269232

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                    The Materials Project. 2020.  
"Materials Data on HIO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269232.  https://www.osti.gov/servlets/purl/1269232. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1269232,

  title        = {Materials Data on HIO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HIO3 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HIO3 clusters. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1269232},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269232

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