Materials Data on PrBiO4 by Materials Project

doi:10.17188/1290453

Title: Materials Data on PrBiO4 by Materials Project

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Abstract

PrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.85 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-756241

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; PrBiO4; Bi-O-Pr

OSTI Identifier:: 1290453

DOI:: https://doi.org/10.17188/1290453

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                    The Materials Project. Materials Data on PrBiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290453.

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                    The Materials Project. Materials Data on PrBiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290453

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                    The Materials Project. 2020.  
"Materials Data on PrBiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290453.  https://www.osti.gov/servlets/purl/1290453. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290453,

  title        = {Materials Data on PrBiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.85 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded to three Pr3+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OPr3Bi tetrahedra. In the eighth O2- site, O2- is bonded to three Pr3+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OPr3Bi tetrahedra.},

  doi          = {10.17188/1290453},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290453

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