Materials Data on ScB(PO5)2 by Materials Project

doi:10.17188/1693197

Title: Materials Data on ScB(PO5)2 by Materials Project

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Abstract

ScB(PO5)2 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.30 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1209202

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; ScB(PO5)2; B-O-P-Sc

OSTI Identifier:: 1693197

DOI:: https://doi.org/10.17188/1693197

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                    The Materials Project. Materials Data on ScB(PO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1693197.

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                    The Materials Project. Materials Data on ScB(PO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1693197

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                    The Materials Project. 2020.  
"Materials Data on ScB(PO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1693197.  https://www.osti.gov/servlets/purl/1693197. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1693197,

  title        = {Materials Data on ScB(PO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScB(PO5)2 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.30 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Sc atom.},

  doi          = {10.17188/1693197},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1693197

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