Materials Data on Li4Ni5Sb3O16 by Materials Project

Abstract

Li4Ni5Sb3O16 is Spinel-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 four SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.15 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 five NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.78–2.14 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 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent Ni+2.60+ sites. In the first Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ni–O bond distances ranging from 2.06–2.20 Å. In the second Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. In the third Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.26 Å. In the fourth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SbO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. In the fifth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SbO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 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 NiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, edges with three NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. 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+, two Ni+2.60+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms to form distorted OLiNiSb2 tetrahedra that share corners with four OLiNi2Sb tetrahedra and a cornercorner with one OLiNi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiNi3 tetrahedra, corners with three equivalent OLiNi2Sb trigonal pyramids, and an edgeedge with one OLiNi3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. The O–Sb bond length is 1.97 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.60+, and two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ni+2.60+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with five OLiNiSb2 tetrahedra, corners with two equivalent OLiNi2Sb trigonal pyramids, and an edgeedge with one OLiNi2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ni+2.60+, and one Sb5+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, corners with two equivalent OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.60+ atoms to form distorted OLiNi3 tetrahedra that share corners with two equivalent OLiNi2Sb tetrahedra, corners with two equivalent OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni+2.60+, and one Sb5+ atom. The O–Sb bond length is 1.97 Å.