Materials Data on Ti3TeO8 by Materials Project

doi:10.17188/1302688

Title: Materials Data on Ti3TeO8 by Materials Project

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Abstract

Ti3TeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.90 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ atoms. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-774922

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; Ti3TeO8; O-Te-Ti

OSTI Identifier:: 1302688

DOI:: https://doi.org/10.17188/1302688

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                    The Materials Project. Materials Data on Ti3TeO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302688.

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                    The Materials Project. Materials Data on Ti3TeO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302688

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                    The Materials Project. 2020.  
"Materials Data on Ti3TeO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302688.  https://www.osti.gov/servlets/purl/1302688. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1302688,

  title        = {Materials Data on Ti3TeO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti3TeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.90 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Te4+ atom.},

  doi          = {10.17188/1302688},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1302688

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