Materials Data on LiCuSbO4 by Materials Project

Abstract

LiCuSbO4 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CuO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CuO6 octahedra, corners with four SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, edges with three SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, edges with three SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cu–O bond distances ranging from 1.95–2.54 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sb–O bond distances ranging from 2.02–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form corner-sharing OLiCu2Sb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2Sb tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu2+, and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu2+, and two Sb5+ atoms.