Materials Data on MnCoO3 by Materials Project

doi:10.17188/1707317

Title: Materials Data on MnCoO3 by Materials Project

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Abstract

CoMnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with eight equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Co–O bond distances ranging from 1.92–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one Co4+ atom. In the second O2- site, O2- is bonded to one Mn2+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OMnCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mn2+ and two equivalent Co4+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181286

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; MnCoO3; Co-Mn-O

OSTI Identifier:: 1707317

DOI:: https://doi.org/10.17188/1707317

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                    The Materials Project. Materials Data on MnCoO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707317.

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                    The Materials Project. Materials Data on MnCoO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707317

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                    The Materials Project. 2019.  
"Materials Data on MnCoO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707317.  https://www.osti.gov/servlets/purl/1707317. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1707317,

  title        = {Materials Data on MnCoO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoMnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with eight equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Co–O bond distances ranging from 1.92–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one Co4+ atom. In the second O2- site, O2- is bonded to one Mn2+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OMnCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mn2+ and two equivalent Co4+ atoms.},

  doi          = {10.17188/1707317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707317

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