Materials Data on Ti(SeO3)2 by Materials Project

doi:10.17188/1203635

Title: Materials Data on Ti(SeO3)2 by Materials Project

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Abstract

Ti(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.99 Å) Ti–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-29260

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; Ti(SeO3)2; O-Se-Ti

OSTI Identifier:: 1203635

DOI:: https://doi.org/10.17188/1203635

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                    The Materials Project. Materials Data on Ti(SeO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203635.

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                    The Materials Project. Materials Data on Ti(SeO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203635

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                    The Materials Project. 2020.  
"Materials Data on Ti(SeO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203635.  https://www.osti.gov/servlets/purl/1203635. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1203635,

  title        = {Materials Data on Ti(SeO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.99 Å) Ti–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom.},

  doi          = {10.17188/1203635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203635

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