Materials Data on Sc(ReO3)2 by Materials Project

Abstract

ScRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (2.12 Å) and two longer (2.18 Å) Sc–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with six equivalent ReO6 octahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Re–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Re+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Re+4.50+ atoms.