Materials Data on TiO2 by Materials Project

doi:10.17188/1705644

Title: Materials Data on TiO2 by Materials Project

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Abstract

TiO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OTi4 tetrahedra.

Publication Date:: 2020-05-04

Other Number(s):: mp-1102255

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; O-Ti; TiO2; crystal structure

OSTI Identifier:: 1705644

DOI:: https://doi.org/10.17188/1705644

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                    Materials Data on TiO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705644.

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                    Materials Data on TiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705644

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                    2020.  
"Materials Data on TiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705644.  https://www.osti.gov/servlets/purl/1705644. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1705644,

  title        = {Materials Data on TiO2 by Materials Project},

  
  abstractNote = {TiO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OTi4 tetrahedra.},

  doi          = {10.17188/1705644},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705644

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