Materials Data on Ti3Zn2O8 by Materials Project

doi:10.17188/1319100

Title: Materials Data on Ti3Zn2O8 by Materials Project

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Abstract

Zn2Ti3O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m 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 edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2014-09-30

Other Number(s):: mvc-14287

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:: 1319100

DOI:: https://doi.org/10.17188/1319100

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                    The Materials Project. Materials Data on Ti3Zn2O8 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1319100.

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                    The Materials Project. Materials Data on Ti3Zn2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319100

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                    The Materials Project. 2014.  
"Materials Data on Ti3Zn2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319100.  https://www.osti.gov/servlets/purl/1319100. Pub date:Tue Sep 30 00:00:00 EDT 2014

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@article{osti_1319100,

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

  author       = {The Materials Project},

  abstractNote = {Zn2Ti3O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m 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 edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1319100},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {9}

}

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