Materials Data on Mn3NiO4 by Materials Project

doi:10.17188/1304351

Title: Materials Data on Mn3NiO4 by Materials Project

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Abstract

Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Mn–O bond lengths are 2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to fivemore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-776651

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; Mn3NiO4; Mn-Ni-O

OSTI Identifier:: 1304351

DOI:: https://doi.org/10.17188/1304351

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                    The Materials Project. Materials Data on Mn3NiO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1304351.

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                    The Materials Project. Materials Data on Mn3NiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304351

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                    The Materials Project. 2017.  
"Materials Data on Mn3NiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304351.  https://www.osti.gov/servlets/purl/1304351. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1304351,

  title        = {Materials Data on Mn3NiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Mn–O bond lengths are 2.22 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Ni2+ atom to form a mixture of corner and edge-sharing OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mn2+ and two equivalent Ni2+ atoms to form OMn4Ni2 octahedra that share corners with six equivalent OMn4Ni2 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1304351},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1304351

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