Materials Data on Mg2CrIrO6 by Materials Project

doi:10.17188/1321526

Title: Materials Data on Mg2CrIrO6 by Materials Project

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Abstract

Mg2CrIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OMg2CrIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mvc-5777

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; Mg2CrIrO6; Cr-Ir-Mg-O

OSTI Identifier:: 1321526

DOI:: https://doi.org/10.17188/1321526

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                    The Materials Project. Materials Data on Mg2CrIrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321526.

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                    The Materials Project. Materials Data on Mg2CrIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321526

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                    The Materials Project. 2020.  
"Materials Data on Mg2CrIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321526.  https://www.osti.gov/servlets/purl/1321526. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1321526,

  title        = {Materials Data on Mg2CrIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2CrIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OMg2CrIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom.},

  doi          = {10.17188/1321526},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1321526

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