Materials Data on Ca2MnRuO6 by Materials Project

doi:10.17188/1738980

Title: Materials Data on Ca2MnRuO6 by Materials Project

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Abstract

Ca2MnRuO6 is Orthorhombic Perovskite-derived structured and 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 2.35–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn2+, and one Ru6+ atom to form distorted corner-sharing OCa2MnRu tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227575

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; Ca2MnRuO6; Ca-Mn-O-Ru

OSTI Identifier:: 1738980

DOI:: https://doi.org/10.17188/1738980

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                    The Materials Project. Materials Data on Ca2MnRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738980.

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                    The Materials Project. Materials Data on Ca2MnRuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738980

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                    The Materials Project. 2020.  
"Materials Data on Ca2MnRuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738980.  https://www.osti.gov/servlets/purl/1738980. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1738980,

  title        = {Materials Data on Ca2MnRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2MnRuO6 is Orthorhombic Perovskite-derived structured and 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 2.35–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn2+, and one Ru6+ atom to form distorted corner-sharing OCa2MnRu tetrahedra.},

  doi          = {10.17188/1738980},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738980

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