Materials Data on AlNiO3 by Materials Project

doi:10.17188/1320714

Title: Materials Data on AlNiO3 by Materials Project

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Abstract

NiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.98–2.45 Å. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ and one Al3+ atom. In the second O2- site, O2- is bonded to three equivalent Ni3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with ten OAl3Ni tetrahedra and edges with four OAlNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ni3+ and three Al3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mvc-3776

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; AlNiO3; Al-Ni-O

OSTI Identifier:: 1320714

DOI:: https://doi.org/10.17188/1320714

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                    The Materials Project. Materials Data on AlNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320714.

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                    The Materials Project. Materials Data on AlNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320714

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                    The Materials Project. 2020.  
"Materials Data on AlNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320714.  https://www.osti.gov/servlets/purl/1320714. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1320714,

  title        = {Materials Data on AlNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.82–1.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.98–2.45 Å. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ni3+ and one Al3+ atom. In the second O2- site, O2- is bonded to three equivalent Ni3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlNi3 tetrahedra. In the third O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with ten OAl3Ni tetrahedra and edges with four OAlNi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ni3+ and three Al3+ atoms to form OAl3Ni tetrahedra that share corners with twelve OAlNi3 tetrahedra and edges with three equivalent OAl3Ni tetrahedra.},

  doi          = {10.17188/1320714},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320714

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