Materials Data on Ca2MnIrO6 by Materials Project

doi:10.17188/1207660

Title: Materials Data on Ca2MnIrO6 by Materials Project

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Abstract

Ca2MnIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.07 Å) and four longer (2.13 Å) Mn–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Mn3+, and one Ir5+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ir5+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-39440

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; Ca2MnIrO6; Ca-Ir-Mn-O

OSTI Identifier:: 1207660

DOI:: https://doi.org/10.17188/1207660

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                    The Materials Project. Materials Data on Ca2MnIrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207660.

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                    The Materials Project. Materials Data on Ca2MnIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207660

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                    The Materials Project. 2020.  
"Materials Data on Ca2MnIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207660.  https://www.osti.gov/servlets/purl/1207660. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1207660,

  title        = {Materials Data on Ca2MnIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2MnIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.07 Å) and four longer (2.13 Å) Mn–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Mn3+, and one Ir5+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ir5+ atom.},

  doi          = {10.17188/1207660},

  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/10.17188/1207660

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