Materials Data on Ti2MnFeO6 by Materials Project

doi:10.17188/1677689

Title: Materials Data on Ti2MnFeO6 by Materials Project

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Abstract

Ti2MnFeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1217127

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; Ti2MnFeO6; Fe-Mn-O-Ti

OSTI Identifier:: 1677689

DOI:: https://doi.org/10.17188/1677689

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                    The Materials Project. Materials Data on Ti2MnFeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677689.

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                    The Materials Project. Materials Data on Ti2MnFeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677689

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                    The Materials Project. 2020.  
"Materials Data on Ti2MnFeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677689.  https://www.osti.gov/servlets/purl/1677689. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677689,

  title        = {Materials Data on Ti2MnFeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2MnFeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å) and three longer (2.28 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.08 Å) and three longer (2.23 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Fe2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnFe trigonal pyramids.},

  doi          = {10.17188/1677689},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677689

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