Materials Data on Li2CuSbO5 by Materials Project

Abstract

Li2CuSbO5 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 in a 6-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.77 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three SbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Li–O bond distances ranging from 2.03–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three SbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.70 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.61 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 three LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Sb–O bond distances ranging from 1.92–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu3+, and one Sb5+ atom to form distorted OLi2CuSb trigonal pyramids that share corners with six OLi2Cu2Sb square pyramids, a cornercorner with one OLi3Sb trigonal pyramid, and edges with two OLi3Sb2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Cu3+, and one Sb5+ atom to form OLi2Cu2Sb square pyramids that share corners with four OLi3Sb2 square pyramids, corners with four OLi2CuSb trigonal pyramids, and edges with two OLi3Sb2 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Sb5+ atoms to form distorted OLi3Sb2 square pyramids that share corners with two equivalent OLi2Cu2Sb square pyramids, corners with two OLi2CuSb trigonal pyramids, edges with three OLi2Cu2Sb square pyramids, and edges with two OLi2CuSb trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one Sb5+ atom to form distorted OLi3Sb trigonal pyramids that share corners with six OLi2Cu2Sb square pyramids, a cornercorner with one OLi2CuSb trigonal pyramid, and edges with two OLi3Sb2 square pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Cu3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and two Sb5+ atoms to form distorted OLi3Sb2 square pyramids that share corners with two equivalent OLi2Cu2Sb square pyramids, corners with two equivalent OLi3Sb trigonal pyramids, edges with three OLi3Sb2 square pyramids, and edges with two OLi2CuSb trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+, two Cu3+, and one Sb5+ atom to form distorted OLi2Cu2Sb square pyramids that share corners with four OLi2Cu2Sb square pyramids, corners with four OLi2CuSb trigonal pyramids, and edges with two OLi2Cu2Sb square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Sb5+ atom.