Materials Data on ScInO6 by Materials Project

Abstract

ScInO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are four shorter (2.13 Å) and two longer (2.14 Å) Sc–O bond lengths. In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are four shorter (2.23 Å) and two longer (2.24 Å) In–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sc and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent In and one O atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Sc, one In, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Sc, one In, and one O atom. The O–O bond length is 1.46 Å.