Materials Data on Sc2TiO5 by Materials Project

Abstract

Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 trigonal pyramids that share corners with four OSc2Ti2 trigonal pyramids and edges with four OSc3Ti trigonal pyramids. In the third O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ti4+ atom.