Materials Data on Sc2(PO4)3 by Materials Project
Sc2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, 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 2.07–2.10 Å. In the second Sc site, 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 2.07–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are twelve 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 bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc 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 Sc and one P atom. In the seventh O site, O is bonded in a linear geometry to one Sc and one P atom. In the eighth O site, O is bonded in a linear geometry to one Sc and one P atom. In the ninth O site, O is bonded in a linear geometry to one Sc and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom.