Materials Data on Lu2Sb2O7 by Materials Project

Abstract

Lu2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.56 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–67°. There are a spread of Sb–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form distorted OLu2Sb2 tetrahedra that share corners with four equivalent OLu3Sb tetrahedra and edges with four OLu2Sb2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.