Materials Data on ScP2O7 by Materials Project

Abstract

ScP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 2.09–2.12 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a distorted 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 two P atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one P atom.