Materials Data on ScTaO4 by Materials Project

Abstract

ScTaO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.20 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ta–O bond distances ranging from 1.91–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ta5+ atom.