Materials Data on Li2NiH8(CO5)2 by Materials Project

doi:10.17188/1300937

Title: Materials Data on Li2NiH8(CO5)2 by Materials Project

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Abstract

Li2NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.10 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-771916

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; Li2NiH8(CO5)2; C-H-Li-Ni-O

OSTI Identifier:: 1300937

DOI:: https://doi.org/10.17188/1300937

Citation Formats


                    The Materials Project. Materials Data on Li2NiH8(CO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300937.

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                    The Materials Project. Materials Data on Li2NiH8(CO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300937

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                    The Materials Project. 2020.  
"Materials Data on Li2NiH8(CO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300937.  https://www.osti.gov/servlets/purl/1300937. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300937,

  title        = {Materials Data on Li2NiH8(CO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.10 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms.},

  doi          = {10.17188/1300937},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1300937

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