Materials Data on NiH8(CO5)2 by Materials Project

doi:10.17188/1301343

Title: Materials Data on NiH8(CO5)2 by Materials Project

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Abstract

NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are five inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-772564

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; NiH8(CO5)2; C-H-Ni-O

OSTI Identifier:: 1301343

DOI:: https://doi.org/10.17188/1301343

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                    The Materials Project. Materials Data on NiH8(CO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301343.

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                    The Materials Project. Materials Data on NiH8(CO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301343

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                    The Materials Project. 2020.  
"Materials Data on NiH8(CO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301343.  https://www.osti.gov/servlets/purl/1301343. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301343,

  title        = {Materials Data on NiH8(CO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms.},

  doi          = {10.17188/1301343},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301343

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