Materials Data on Ca2TiIrO6 by Materials Project

doi:10.17188/1321460

Title: Materials Data on Ca2TiIrO6 by Materials Project

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Abstract

Ca2TiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. 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 28–29°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 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 28–29°. There are a spread of Ir–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ir4+ atom to form distorted corner-sharing OCa2TiIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ir4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-5618

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; Ca2TiIrO6; Ca-Ir-O-Ti

OSTI Identifier:: 1321460

DOI:: https://doi.org/10.17188/1321460

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                    The Materials Project. Materials Data on Ca2TiIrO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321460.

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                    The Materials Project. Materials Data on Ca2TiIrO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321460

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                    The Materials Project. 2020.  
"Materials Data on Ca2TiIrO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321460.  https://www.osti.gov/servlets/purl/1321460. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1321460,

  title        = {Materials Data on Ca2TiIrO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2TiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. 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 28–29°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 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 28–29°. There are a spread of Ir–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ir4+ atom to form distorted corner-sharing OCa2TiIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ir4+ atom.},

  doi          = {10.17188/1321460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1321460

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