Materials Data on ScMo3O8 by Materials Project

Abstract

ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.13 Å) and three longer (2.14 Å) Sc–O bond lengths. Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+4.67+ atoms.