Materials Data on NiH7C3NO6 by Materials Project

doi:10.17188/1706972

Title: Materials Data on NiH7C3NO6 by Materials Project

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Abstract

NiH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1220171

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; NiH7C3NO6; C-H-N-Ni-O

OSTI Identifier:: 1706972

DOI:: https://doi.org/10.17188/1706972

Citation Formats


                    The Materials Project. Materials Data on NiH7C3NO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1706972.

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                    The Materials Project. Materials Data on NiH7C3NO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706972

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                    The Materials Project. 2019.  
"Materials Data on NiH7C3NO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706972.  https://www.osti.gov/servlets/purl/1706972. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1706972,

  title        = {Materials Data on NiH7C3NO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom.},

  doi          = {10.17188/1706972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1706972

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