Materials Data on La4Mn3NiO12 by Materials Project

doi:10.17188/1744879

Title: Materials Data on La4Mn3NiO12 by Materials Project

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Abstract

La4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1223131

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; La4Mn3NiO12; La-Mn-Ni-O

OSTI Identifier:: 1744879

DOI:: https://doi.org/10.17188/1744879

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                    The Materials Project. Materials Data on La4Mn3NiO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744879.

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                    The Materials Project. Materials Data on La4Mn3NiO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744879

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                    The Materials Project. 2020.  
"Materials Data on La4Mn3NiO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744879.  https://www.osti.gov/servlets/purl/1744879. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1744879,

  title        = {Materials Data on La4Mn3NiO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. All Mn–O bond lengths are 1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+2.67+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+2.67+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+2.67+, and one Ni4+ atom.},

  doi          = {10.17188/1744879},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744879

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