Materials Data on Ti(FeO2)3 by Materials Project

doi:10.17188/1685960

Title: Materials Data on Ti(FeO2)3 by Materials Project

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Abstract

Ti(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are three shorter (2.08 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (2.02 Å) andmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1217316

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-O-Ti; Ti(FeO2)3; crystal structure

OSTI Identifier:: 1685960

DOI:: https://doi.org/10.17188/1685960

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                    Materials Data on Ti(FeO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685960.

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                    Materials Data on Ti(FeO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685960

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                    2020.  
"Materials Data on Ti(FeO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685960.  https://www.osti.gov/servlets/purl/1685960. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1685960,

  title        = {Materials Data on Ti(FeO2)3 by Materials Project},

  
  abstractNote = {Ti(FeO2)3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are three shorter (2.08 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (2.02 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are three shorter (1.98 Å) and three longer (2.15 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.67+ atoms.},

  doi          = {10.17188/1685960},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685960

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