Materials Data on ZnNiO3 by Materials Project

doi:10.17188/1320838

Title: Materials Data on ZnNiO3 by Materials Project

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Abstract

NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mvc-4008

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; ZnNiO3; Ni-O-Zn

OSTI Identifier:: 1320838

DOI:: https://doi.org/10.17188/1320838

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                    The Materials Project. Materials Data on ZnNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320838.

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                    The Materials Project. Materials Data on ZnNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320838

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                    The Materials Project. 2020.  
"Materials Data on ZnNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320838.  https://www.osti.gov/servlets/purl/1320838. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1320838,

  title        = {Materials Data on ZnNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three equivalent Zn2+ atoms.},

  doi          = {10.17188/1320838},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320838

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