Materials Data on ScB(PO5)2 by Materials Project

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 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.