Materials Data on LiCuSbO4 by Materials Project

Abstract

LiCuSbO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.01 Å) and two longer (2.42 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CuO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two equivalent Sb5+ atoms.