Materials Data on ZrTlO3 by Materials Project

doi:10.17188/1707446

Title: Materials Data on ZrTlO3 by Materials Project

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Abstract

ZrTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Tl–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent Zr3+ and four equivalent Tl3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183044

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; ZrTlO3; O-Tl-Zr

OSTI Identifier:: 1707446

DOI:: https://doi.org/10.17188/1707446

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                    The Materials Project. Materials Data on ZrTlO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707446.

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                    The Materials Project. Materials Data on ZrTlO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707446

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                    The Materials Project. 2020.  
"Materials Data on ZrTlO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707446.  https://www.osti.gov/servlets/purl/1707446. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1707446,

  title        = {Materials Data on ZrTlO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Tl–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent Zr3+ and four equivalent Tl3+ atoms.},

  doi          = {10.17188/1707446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707446

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