Materials Data on TiMnO4 by Materials Project

doi:10.17188/1303046

Title: Materials Data on TiMnO4 by Materials Project

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Abstract

TiMnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Mn4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-775296

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; TiMnO4; Mn-O-Ti

OSTI Identifier:: 1303046

DOI:: https://doi.org/10.17188/1303046

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                    The Materials Project. Materials Data on TiMnO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303046.

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                    The Materials Project. Materials Data on TiMnO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303046

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                    The Materials Project. 2020.  
"Materials Data on TiMnO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303046.  https://www.osti.gov/servlets/purl/1303046. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1303046,

  title        = {Materials Data on TiMnO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiMnO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Mn4+ atom.},

  doi          = {10.17188/1303046},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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