Materials Data on ZrTi(PbO3)2 by Materials Project

doi:10.17188/1675525

Title: Materials Data on ZrTi(PbO3)2 by Materials Project

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Abstract

ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (2.04 Å) and three longer (2.24 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.94 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.47 Å) and six longer (2.96 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1215297

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; ZrTi(PbO3)2; O-Pb-Ti-Zr

OSTI Identifier:: 1675525

DOI:: https://doi.org/10.17188/1675525

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                    The Materials Project. Materials Data on ZrTi(PbO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675525.

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                    The Materials Project. Materials Data on ZrTi(PbO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675525

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                    The Materials Project. 2020.  
"Materials Data on ZrTi(PbO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675525.  https://www.osti.gov/servlets/purl/1675525. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1675525,

  title        = {Materials Data on ZrTi(PbO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (2.04 Å) and three longer (2.24 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.94 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.47 Å) and six longer (2.96 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.},

  doi          = {10.17188/1675525},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1675525

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Materials Data on ZrTi(PbO3)2 by Materials Project

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ZrTi(PbO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Ti–O bondmore »« less
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ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.98 Å) and four longer (2.09 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.56more »« less
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