Materials Data on ZrTiO4 by Materials Project

doi:10.17188/1655784

Title: Materials Data on ZrTiO4 by Materials Project

Abstract

ZrTiO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1215197

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; ZrTiO4; O-Ti-Zr

OSTI Identifier:: 1655784

DOI:: https://doi.org/10.17188/1655784

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                    The Materials Project. Materials Data on ZrTiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655784.

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                    The Materials Project. Materials Data on ZrTiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655784

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                    The Materials Project. 2020.  
"Materials Data on ZrTiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655784.  https://www.osti.gov/servlets/purl/1655784. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1655784,

  title        = {Materials Data on ZrTiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrTiO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1655784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1655784

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Works referenced in this record:

Structural characterization and photocatalytic activity of B2O3/ZrO2–TiO2 mesoporous fibers
journal, April 2011

Zhu, L. Y.; Wang, X. Q.; Zhang, G. H.
Applied Catalysis B: Environmental, Vol. 103, Issue 3-4
https://doi.org/10.1016/j.apcatb.2011.02.006

Influence of calcination temperature and preparation method of TiO2–ZrO2 on conversion of cyclohexanone oxime to ε-caprolactam over B2O3/TiO2–ZrO2 catalyst
journal, May 2004

Mao, Dongsen; Lu, Guanzhong; Chen, Qingling
Applied Catalysis A: General, Vol. 263, Issue 1
https://doi.org/10.1016/j.apcata.2003.12.028

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Similar Records

Title: Materials Data on ZrTiO4 by Materials Project

Abstract

Citation Formats

Structural characterization and photocatalytic activity of B2O3/ZrO2–TiO2 mesoporous fibers journal, April 2011

Influence of calcination temperature and preparation method of TiO2–ZrO2 on conversion of cyclohexanone oxime to ε-caprolactam over B2O3/TiO2–ZrO2 catalyst journal, May 2004

Structural characterization and photocatalytic activity of B2O3/ZrO2–TiO2 mesoporous fibers
journal, April 2011

Influence of calcination temperature and preparation method of TiO2–ZrO2 on conversion of cyclohexanone oxime to ε-caprolactam over B2O3/TiO2–ZrO2 catalyst
journal, May 2004