Materials Data on La2MgIrO6 by Materials Project

doi:10.17188/1282350

Title: Materials Data on La2MgIrO6 by Materials Project

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Abstract

MgLa2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Ir4+ atom to form distorted corner-sharing OLa2MgIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-6732

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; La2MgIrO6; Ir-La-Mg-O

OSTI Identifier:: 1282350

DOI:: https://doi.org/10.17188/1282350

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                    The Materials Project. Materials Data on La2MgIrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282350.

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                    The Materials Project. Materials Data on La2MgIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282350

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                    The Materials Project. 2020.  
"Materials Data on La2MgIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282350.  https://www.osti.gov/servlets/purl/1282350. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1282350,

  title        = {Materials Data on La2MgIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgLa2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Ir4+ atom to form distorted corner-sharing OLa2MgIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom.},

  doi          = {10.17188/1282350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282350

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