DOI: 10.17188/1293369
title: Materials Data on Li4Co3Cu2Sb3O16 by Materials Project

description: Li4Co3Cu2Sb3O16 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 CuO6 octahedra, corners with four SbO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Li–O bond distances ranging from 1.81–2.11 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four CoO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with four SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.87–1.99 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 CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Cu–O bond distances ranging from 2.05–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–O bond distances ranging from 2.00–2.52 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 CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CuO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.03 Å) and three longer (2.04 Å) Sb–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu2+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co3+, and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co3+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two Co3+, and one Sb5+ atom to form distorted OLiCo2Sb tetrahedra that share corners with two equivalent OLiCoCuSb tetrahedra and an edgeedge with one OLiCo2Cu trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom to form distorted OLiCoCuSb tetrahedra that share a cornercorner with one OLiCoCuSb tetrahedra, a cornercorner with one OLiCo2Cu trigonal pyramid, and an edgeedge with one OLiCoCuSb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom to form distorted OLiCoCuSb tetrahedra that share a cornercorner with one OLiCoCuSb tetrahedra, a cornercorner with one OLiCo2Cu trigonal pyramid, and an edgeedge with one OLiCoCuSb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu2+, and two Sb5+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Co3+, and one Cu2+ atom to form distorted OLiCo2Cu trigonal pyramids that share corners with three OLiCoCuSb tetrahedra and an edgeedge with one OLiCo2Sb tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom to form distorted OLiCoCuSb tetrahedra that share corners with two equivalent OLiCo2Sb tetrahedra and a cornercorner with one OLiCo2Cu trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co3+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co3+, one Cu2+, and one Sb5+ atom.