Materials Data on RbSc(PO4)2 by Materials Project

doi:10.17188/1672480

Title: Materials Data on RbSc(PO4)2 by Materials Project

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Abstract

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O ismore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1196883

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; RbSc(PO4)2; O-P-Rb-Sc

OSTI Identifier:: 1672480

DOI:: https://doi.org/10.17188/1672480

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                    The Materials Project. Materials Data on RbSc(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672480.

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                    The Materials Project. Materials Data on RbSc(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672480

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                    The Materials Project. 2020.  
"Materials Data on RbSc(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672480.  https://www.osti.gov/servlets/purl/1672480. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672480,

  title        = {Materials Data on RbSc(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Sc, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent Rb and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one P atom.},

  doi          = {10.17188/1672480},

  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/10.17188/1672480

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