Materials Data on NiMoP8 by Materials Project

doi:10.17188/1273794

Title: Materials Data on NiMoP8 by Materials Project

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Abstract

MoNiP8 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Mo6+ is bonded in a body-centered cubic geometry to eight P1- atoms. There are two shorter (2.52 Å) and six longer (2.55 Å) Mo–P bond lengths. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with six equivalent PMoP3 tetrahedra. All Ni–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to one Mo6+ and three equivalent P1- atoms to form distorted PMoP3 tetrahedra that share corners with three equivalent NiP6 octahedra and a cornercorner with one PMoP3 tetrahedra. The corner-sharing octahedral tilt angles are 75°. All P–P bond lengths are 2.25 Å. In the second P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Ni2+, and two P1- atoms. The P–P bond length is 2.23 Å.

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-5673

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; NiMoP8; Mo-Ni-P

OSTI Identifier:: 1273794

DOI:: https://doi.org/10.17188/1273794

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                    The Materials Project. Materials Data on NiMoP8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1273794.

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                    The Materials Project. Materials Data on NiMoP8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273794

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                    The Materials Project. 2017.  
"Materials Data on NiMoP8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273794.  https://www.osti.gov/servlets/purl/1273794. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1273794,

  title        = {Materials Data on NiMoP8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoNiP8 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Mo6+ is bonded in a body-centered cubic geometry to eight P1- atoms. There are two shorter (2.52 Å) and six longer (2.55 Å) Mo–P bond lengths. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with six equivalent PMoP3 tetrahedra. All Ni–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to one Mo6+ and three equivalent P1- atoms to form distorted PMoP3 tetrahedra that share corners with three equivalent NiP6 octahedra and a cornercorner with one PMoP3 tetrahedra. The corner-sharing octahedral tilt angles are 75°. All P–P bond lengths are 2.25 Å. In the second P1- site, P1- is bonded in a 1-coordinate geometry to one Mo6+, one Ni2+, and two P1- atoms. The P–P bond length is 2.23 Å.},

  doi          = {10.17188/1273794},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1273794

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