Materials Data on YNiO3 by Materials Project

doi:10.17188/1319115

Title: Materials Data on YNiO3 by Materials Project

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Abstract

YNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There is two shorter (1.84 Å) and three longer (2.05 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ni3+ atom to form a mixture of edge and corner-sharing OY3Ni tetrahedra.

Publication Date:: 2020-07-23

Other Number(s):: mvc-14342

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ni-O-Y; YNiO3; crystal structure

OSTI Identifier:: 1319115

DOI:: https://doi.org/10.17188/1319115

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                    Materials Data on YNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319115.

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                    Materials Data on YNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319115

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                    2020.  
"Materials Data on YNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319115.  https://www.osti.gov/servlets/purl/1319115. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1319115,

  title        = {Materials Data on YNiO3 by Materials Project},

  
  abstractNote = {YNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There is two shorter (1.84 Å) and three longer (2.05 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ni3+ atom to form a mixture of edge and corner-sharing OY3Ni tetrahedra.},

  doi          = {10.17188/1319115},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1319115

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