Materials Data on LuInO6 by Materials Project

Abstract

LuInO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu is bonded to six O atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Lu–O bond distances ranging from 2.21–2.23 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are four shorter (2.22 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 Lu and one O atom. The O–O bond length is 1.48 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 Lu, one In, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Lu, one In, and one O atom. The O–O bond length is 1.47 Å.