Materials Data on Sc2P3(HO3)3 by Materials Project

Abstract

Sc2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one ScO6 octahedra. There are three shorter (2.03 Å) and three longer (2.22 Å) Sc–O bond lengths. P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. H+0.33- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom.