Materials Data on Ti3Zn2O8 by Materials Project

doi:10.17188/1203174

Title: Materials Data on Ti3Zn2O8 by Materials Project

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Abstract

Zn2Ti3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-29104

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; Ti3Zn2O8; O-Ti-Zn

OSTI Identifier:: 1203174

DOI:: https://doi.org/10.17188/1203174

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                    The Materials Project. Materials Data on Ti3Zn2O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203174.

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                    The Materials Project. Materials Data on Ti3Zn2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203174

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                    The Materials Project. 2020.  
"Materials Data on Ti3Zn2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203174.  https://www.osti.gov/servlets/purl/1203174. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203174,

  title        = {Materials Data on Ti3Zn2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2Ti3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.},

  doi          = {10.17188/1203174},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203174

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