Materials Data on TiZn2IrO6 by Materials Project

doi:10.17188/1321472

Title: Materials Data on TiZn2IrO6 by Materials Project

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Abstract

TiIrZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ir–O bond distances ranging from 2.00–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OTiZn2Ir tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mvc-5646

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; TiZn2IrO6; Ir-O-Ti-Zn

OSTI Identifier:: 1321472

DOI:: https://doi.org/10.17188/1321472

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                    The Materials Project. Materials Data on TiZn2IrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321472.

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                    The Materials Project. Materials Data on TiZn2IrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321472

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                    The Materials Project. 2020.  
"Materials Data on TiZn2IrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321472.  https://www.osti.gov/servlets/purl/1321472. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1321472,

  title        = {Materials Data on TiZn2IrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiIrZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ir–O bond distances ranging from 2.00–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OTiZn2Ir tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom.},

  doi          = {10.17188/1321472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1321472

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