Materials Data on Ni5O4 by Materials Project

doi:10.17188/1662954

Title: Materials Data on Ni5O4 by Materials Project

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Abstract

Ni5O4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, edges with twelve equivalent NiO6 octahedra, and a faceface with one NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.03 Å) and three longer (2.53 Å) Ni–O bond lengths. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four equivalent O2- atoms to form a mixture of corner and face-sharing NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ni–O bond lengths are 2.15 Å. O2- is bonded in a 7-coordinate geometry to seven Ni+1.60+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-1094094

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; Ni5O4; Ni-O

OSTI Identifier:: 1662954

DOI:: https://doi.org/10.17188/1662954

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                    The Materials Project. Materials Data on Ni5O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662954.

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                    The Materials Project. Materials Data on Ni5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662954

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                    The Materials Project. 2020.  
"Materials Data on Ni5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662954.  https://www.osti.gov/servlets/purl/1662954. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1662954,

  title        = {Materials Data on Ni5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni5O4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, edges with twelve equivalent NiO6 octahedra, and a faceface with one NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.03 Å) and three longer (2.53 Å) Ni–O bond lengths. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four equivalent O2- atoms to form a mixture of corner and face-sharing NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ni–O bond lengths are 2.15 Å. O2- is bonded in a 7-coordinate geometry to seven Ni+1.60+ atoms.},

  doi          = {10.17188/1662954},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1662954

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