Materials Data on HIO3 by Materials Project

doi:10.17188/1199835

Title: Materials Data on HIO3 by Materials Project

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Abstract

HIO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two HIO3 ribbons oriented in the (0, 1, 0) direction. 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 3-coordinate geometry to one H1+ and two equivalent I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. 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 1.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 5-coordinate geometry to four O2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-23963

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:: 1199835

DOI:: https://doi.org/10.17188/1199835

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                    The Materials Project. Materials Data on HIO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199835.

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                    The Materials Project. Materials Data on HIO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199835

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                    The Materials Project. 2020.  
"Materials Data on HIO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199835.  https://www.osti.gov/servlets/purl/1199835. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1199835,

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

  author       = {The Materials Project},

  abstractNote = {HIO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two HIO3 ribbons oriented in the (0, 1, 0) direction. 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 3-coordinate geometry to one H1+ and two equivalent I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. 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 1.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 5-coordinate geometry to four O2- atoms.},

  doi          = {10.17188/1199835},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199835

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