Materials Data on Ti4Bi2O11 by Materials Project

doi:10.17188/1270702

Title: Materials Data on Ti4Bi2O11 by Materials Project

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Abstract

Bi2Ti4O11 crystallizes in the monoclinic C2/c 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-559154

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; Ti4Bi2O11; Bi-O-Ti

OSTI Identifier:: 1270702

DOI:: https://doi.org/10.17188/1270702

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                    The Materials Project. Materials Data on Ti4Bi2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270702.

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                    The Materials Project. Materials Data on Ti4Bi2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270702

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                    The Materials Project. 2020.  
"Materials Data on Ti4Bi2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270702.  https://www.osti.gov/servlets/purl/1270702. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270702,

  title        = {Materials Data on Ti4Bi2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi2Ti4O11 crystallizes in the monoclinic C2/c 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 a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.},

  doi          = {10.17188/1270702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270702

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