Materials Data on Ti4O3 by Materials Project

doi:10.17188/1705275

Title: Materials Data on Ti4O3 by Materials Project

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Abstract

Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1217135

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; Ti4O3; O-Ti

OSTI Identifier:: 1705275

DOI:: https://doi.org/10.17188/1705275

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                    The Materials Project. Materials Data on Ti4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705275.

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                    The Materials Project. Materials Data on Ti4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705275

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                    The Materials Project. 2020.  
"Materials Data on Ti4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705275.  https://www.osti.gov/servlets/purl/1705275. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1705275,

  title        = {Materials Data on Ti4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1705275},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705275

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