Materials Data on Ti3NbO8 by Materials Project

doi:10.17188/1304121

Title: Materials Data on Ti3NbO8 by Materials Project

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Abstract

Ti3NbO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to threemore » equivalent Ti4+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-776082

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; Ti3NbO8; Nb-O-Ti

OSTI Identifier:: 1304121

DOI:: https://doi.org/10.17188/1304121

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                    The Materials Project. Materials Data on Ti3NbO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304121.

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                    The Materials Project. Materials Data on Ti3NbO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304121

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                    The Materials Project. 2020.  
"Materials Data on Ti3NbO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304121.  https://www.osti.gov/servlets/purl/1304121. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1304121,

  title        = {Materials Data on Ti3NbO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3NbO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Nb4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.},

  doi          = {10.17188/1304121},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1304121

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