Materials Data on SrLu2O4 by Materials Project

Abstract

SrLu2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.01 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Lu3+ atoms to form distorted OSr2Lu4 octahedra that share corners with two equivalent OSr2Lu4 octahedra, corners with eight equivalent OSr2Lu3 trigonal bipyramids, edges with two equivalent OSr2Lu4 octahedra, edges with four equivalent OSr2Lu2 tetrahedra, and edges with six equivalent OSr2Lu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Lu3+ atoms to form distorted OSr2Lu2 tetrahedra that share corners with two equivalent OSr2Lu2 tetrahedra, corners with ten equivalent OSr2Lu3 trigonal bipyramids, edges with four equivalent OSr2Lu4 octahedra, and edges with two equivalent OSr2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form distorted OSr2Lu3 trigonal bipyramids that share corners with four equivalent OSr2Lu4 octahedra, corners with five equivalent OSr2Lu2 tetrahedra, corners with two equivalent OSr2Lu3 trigonal bipyramids, edges with three equivalent OSr2Lu4 octahedra, an edgeedge with one OSr2Lu2 tetrahedra, and edges with five equivalent OSr2Lu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–42°.