Materials Data on LuNiO3 by Materials Project

doi:10.17188/1740750

Title: Materials Data on LuNiO3 by Materials Project

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Abstract

LuNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ni–O bond distances ranging from 1.99–2.04 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ni–O bond distances ranging from 1.91–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Ni3+ atoms to form distorted corner-sharing OLu2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1105866

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; LuNiO3; Lu-Ni-O

OSTI Identifier:: 1740750

DOI:: https://doi.org/10.17188/1740750

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                    The Materials Project. Materials Data on LuNiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740750.

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                    The Materials Project. Materials Data on LuNiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740750

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                    The Materials Project. 2020.  
"Materials Data on LuNiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740750.  https://www.osti.gov/servlets/purl/1740750. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740750,

  title        = {Materials Data on LuNiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ni–O bond distances ranging from 1.99–2.04 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ni–O bond distances ranging from 1.91–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Ni3+ atoms to form distorted corner-sharing OLu2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms.},

  doi          = {10.17188/1740750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740750

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