Materials Data on ZrTiCuO5 by Materials Project

doi:10.17188/1705987

Title: Materials Data on ZrTiCuO5 by Materials Project

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Abstract

CuZrTiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.31 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OZr2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Zr4+ and one Ti4+ atom to form OZr3Ti tetrahedra that share corners with six OZr2Cu2 tetrahedra and edges with three OZr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1197943

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; ZrTiCuO5; Cu-O-Ti-Zr

OSTI Identifier:: 1705987

DOI:: https://doi.org/10.17188/1705987

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                    The Materials Project. Materials Data on ZrTiCuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705987.

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                    The Materials Project. Materials Data on ZrTiCuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705987

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                    The Materials Project. 2020.  
"Materials Data on ZrTiCuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705987.  https://www.osti.gov/servlets/purl/1705987. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1705987,

  title        = {Materials Data on ZrTiCuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuZrTiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.31 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OZr2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Zr4+ and one Ti4+ atom to form OZr3Ti tetrahedra that share corners with six OZr2Cu2 tetrahedra and edges with three OZr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1705987},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705987

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