Materials Data on Zr(IO3)4 by Materials Project

doi:10.17188/1201650

Title: Materials Data on Zr(IO3)4 by Materials Project

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Abstract

Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.85 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 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-27437

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; I-O-Zr; Zr(IO3)4; crystal structure

OSTI Identifier:: 1201650

DOI:: https://doi.org/10.17188/1201650

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                    Materials Data on Zr(IO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201650.

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                    Materials Data on Zr(IO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201650

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                    2020.  
"Materials Data on Zr(IO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201650.  https://www.osti.gov/servlets/purl/1201650. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1201650,

  title        = {Materials Data on Zr(IO3)4 by Materials Project},

  
  abstractNote = {Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.85 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 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1201650},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201650

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