Materials Data on Pr3SbO7 by Materials Project

doi:10.17188/1266983

Title: Materials Data on Pr3SbO7 by Materials Project

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Abstract

Pr3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Pr–O bond distances ranging from 2.34–2.70 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.80 Å) Pr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-5448

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; Pr3SbO7; O-Pr-Sb

OSTI Identifier:: 1266983

DOI:: https://doi.org/10.17188/1266983

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                    The Materials Project. Materials Data on Pr3SbO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266983.

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                    The Materials Project. Materials Data on Pr3SbO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266983

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                    The Materials Project. 2020.  
"Materials Data on Pr3SbO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266983.  https://www.osti.gov/servlets/purl/1266983. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1266983,

  title        = {Materials Data on Pr3SbO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Pr–O bond distances ranging from 2.34–2.70 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.80 Å) Pr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom.},

  doi          = {10.17188/1266983},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266983

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