Materials Data on Sc2MnNiO6 by Materials Project

doi:10.17188/1746633

Title: Materials Data on Sc2MnNiO6 by Materials Project

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Abstract

Sc2MnNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OSc2MnNi trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1105225

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; Sc2MnNiO6; Mn-Ni-O-Sc

OSTI Identifier:: 1746633

DOI:: https://doi.org/10.17188/1746633

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                    The Materials Project. Materials Data on Sc2MnNiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746633.

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                    The Materials Project. Materials Data on Sc2MnNiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746633

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                    The Materials Project. 2020.  
"Materials Data on Sc2MnNiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746633.  https://www.osti.gov/servlets/purl/1746633. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1746633,

  title        = {Materials Data on Sc2MnNiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2MnNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing OSc2MnNi trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+, one Mn2+, and one Ni4+ atom.},

  doi          = {10.17188/1746633},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746633

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