Materials Data on LuScO3 by Materials Project

Abstract

LuScO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.55 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent ScO5 trigonal bipyramids and edges with three equivalent ScO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.41 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent ScO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.05–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Sc3+ atom to form OLu3Sc tetrahedra that share corners with ten OLu3Sc tetrahedra, corners with two equivalent OLuSc3 trigonal pyramids, edges with three equivalent OLu3Sc tetrahedra, and edges with two equivalent OLuSc3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Sc3+ atom to form distorted OLu3Sc tetrahedra that share corners with ten OLu3Sc tetrahedra, corners with four equivalent OLuSc3 trigonal pyramids, edges with three equivalent OLu3Sc tetrahedra, and an edgeedge with one OLuSc3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Sc3+ atoms to form distorted OLuSc3 trigonal pyramids that share corners with six equivalent OLu3Sc tetrahedra, corners with six OLuSc3 trigonal pyramids, and edges with three equivalent OLu3Sc tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Sc3+ atoms to form distorted OLuSc3 trigonal pyramids that share corners with six equivalent OLu3Sc tetrahedra, corners with six equivalent OLuSc3 trigonal pyramids, and edges with three equivalent OLu3Sc tetrahedra.