Materials Data on NiH4(IO4)2 by Materials Project

doi:10.17188/1288055

Title: Materials Data on NiH4(IO4)2 by Materials Project

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Abstract

NiH4(O4I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiH4(O4I)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four 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 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-743693

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; NiH4(IO4)2; H-I-Ni-O

OSTI Identifier:: 1288055

DOI:: https://doi.org/10.17188/1288055

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                    The Materials Project. Materials Data on NiH4(IO4)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1288055.

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                    The Materials Project. Materials Data on NiH4(IO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288055

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                    The Materials Project. 2017.  
"Materials Data on NiH4(IO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288055.  https://www.osti.gov/servlets/purl/1288055. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1288055,

  title        = {Materials Data on NiH4(IO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiH4(O4I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiH4(O4I)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four 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 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1288055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288055

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