Materials Data on Lu2O3 by Materials Project

Abstract

Lu2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 2.18–2.51 Å. In the second 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 2.19–2.68 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–O bond distances ranging from 2.14–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OLu6 octahedra, corners with nine OLu4 tetrahedra, corners with two equivalent OLu5 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with three equivalent OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. In the second O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with seven OLu4 tetrahedra, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu6 octahedra, edges with three OLu4 tetrahedra, edges with two equivalent OLu5 trigonal bipyramids, and edges with three equivalent OLu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share a cornercorner with one OLu6 octahedra, corners with four OLu4 tetrahedra, corners with five equivalent OLu5 trigonal bipyramids, corners with three equivalent OLu4 trigonal pyramids, edges with two equivalent OLu6 octahedra, edges with two equivalent OLu4 tetrahedra, and an edgeedge with one OLu5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 tetrahedra that share corners with two equivalent OLu6 octahedra, corners with four OLu4 tetrahedra, corners with two equivalent OLu5 trigonal bipyramids, corners with six equivalent OLu4 trigonal pyramids, an edgeedge with one OLu6 octahedra, an edgeedge with one OLu4 tetrahedra, and edges with two equivalent OLu5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth O2- site, O2- is bonded to six Lu3+ atoms to form OLu6 octahedra that share corners with six OLu4 tetrahedra, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu6 octahedra, edges with six OLu4 tetrahedra, and edges with four equivalent OLu5 trigonal bipyramids.