Materials Data on Li4Co2Cu3Sb3O16 by Materials Project

Abstract

Li4Co2Cu3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four CuO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two SbO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Li–O bond distances ranging from 1.81–1.98 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four SbO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Co–O bond distances ranging from 1.79–2.41 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Co–O bond distances ranging from 1.76–2.28 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–O bond distances ranging from 1.97–2.14 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cu–O bond distances ranging from 2.03–2.20 Å. There are three 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 CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom to form distorted OLiCoCuSb trigonal pyramids that share corners with five OLiCoCu2 tetrahedra, a cornercorner with one OLiCoCuSb trigonal pyramid, and edges with two OLiCuSb2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Co+3.50+, and two Cu2+ atoms to form distorted OLiCoCu2 tetrahedra that share corners with two equivalent OLiCu2Sb tetrahedra, corners with two OLiCoCuSb trigonal pyramids, and an edgeedge with one OLiCu2Sb trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form distorted OLiCu2Sb trigonal pyramids that share corners with five OLiCu2Sb tetrahedra and an edgeedge with one OLiCoCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Cu2+, and one Sb5+ atom to form distorted OLiCu2Sb tetrahedra that share corners with two equivalent OLiCoCu2 tetrahedra and corners with five OLiCoCuSb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cu2+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OLiCuSb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom to form distorted OLiCoCuSb trigonal pyramids that share corners with five OLiCoCu2 tetrahedra, a cornercorner with one OLiCoCuSb trigonal pyramid, and edges with two OLiCuSb2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.50+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.50+, and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCoCuSb tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiCoCuSb tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co+3.50+, and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.50+, one Cu2+, and one Sb5+ atom.