Materials Data on Li4Ni3Sb5O16 by Materials Project

Li4Ni3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 five NiO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the second 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 1.83–2.10 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 1.88–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are two shorter (2.06 Å) and two longer (2.11 Å) Li–O bond lengths. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent Sb+4.20+ sites. In the first Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.20+ site, Sb+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.69 Å. In the third Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fourth Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 2.00–2.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb+4.20+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two equivalent Sb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two equivalent Sb+4.20+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms to form distorted OLiNiSb2 tetrahedra that share a cornercorner with one OLiNiSb2 tetrahedra, a cornercorner with one OLiNi2Sb trigonal pyramid, and an edgeedge with one OLiNiSb2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiNi2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom.