Materials Data on Ti(BiO3)2 by Materials Project

doi:10.17188/1318027

Title: Materials Data on Ti(BiO3)2 by Materials Project

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Abstract

TiBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one TiBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the TiBiO4 sheet, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.58 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.65 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and four equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OTiBi4 square pyramids.

Publication Date:: Mon Jul 20 04:00:00 UTC 2020

Other Number(s):: mvc-10862

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; Bi-O-Ti; Ti(BiO3)2; crystal structure

OSTI Identifier:: 1318027

DOI:: https://doi.org/10.17188/1318027

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                    Materials Data on Ti(BiO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318027.

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                    Materials Data on Ti(BiO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318027

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                    2020.  
"Materials Data on Ti(BiO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318027.  https://www.osti.gov/servlets/purl/1318027. Pub date:Mon Jul 20 04:00:00 UTC 2020

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@article{osti_1318027,

  title        = {Materials Data on Ti(BiO3)2 by Materials Project},

  
  abstractNote = {TiBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one TiBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the TiBiO4 sheet, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.58 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.65 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and four equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OTiBi4 square pyramids.},

  doi          = {10.17188/1318027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 04:00:00 UTC 2020},

  month        = {Mon Jul 20 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1318027

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