Materials Data on PrTaO4 by Materials Project

doi:10.17188/1192658

Title: Materials Data on PrTaO4 by Materials Project

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Abstract

PrTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-17722

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; PrTaO4; O-Pr-Ta

OSTI Identifier:: 1192658

DOI:: https://doi.org/10.17188/1192658

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                    The Materials Project. Materials Data on PrTaO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192658.

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                    The Materials Project. Materials Data on PrTaO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192658

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                    The Materials Project. 2020.  
"Materials Data on PrTaO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192658.  https://www.osti.gov/servlets/purl/1192658. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1192658,

  title        = {Materials Data on PrTaO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1192658},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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