Materials Data on CaLaMnFeO6 by Materials Project

doi:10.17188/1714596

Title: Materials Data on CaLaMnFeO6 by Materials Project

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Abstract

CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.54 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the third O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-41963

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; CaLaMnFeO6; Ca-Fe-La-Mn-O

OSTI Identifier:: 1714596

DOI:: https://doi.org/10.17188/1714596

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                    The Materials Project. Materials Data on CaLaMnFeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1714596.

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                    The Materials Project. Materials Data on CaLaMnFeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714596

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                    The Materials Project. 2020.  
"Materials Data on CaLaMnFeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714596.  https://www.osti.gov/servlets/purl/1714596. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1714596,

  title        = {Materials Data on CaLaMnFeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.54 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mn4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Mn4+, and one Fe3+ atom.},

  doi          = {10.17188/1714596},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1714596

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