DOI: 10.17188/1301172
title: Materials Data on Li4Co3Ni5O16 by Materials Project

description: Li4Co3Ni5O16 is Spinel-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 four CoO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There is three shorter (1.90 Å) and one longer (2.04 Å) Li–O bond length. 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 1.77–1.86 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 1.76–1.86 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CoO6 octahedra and corners with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There is three shorter (1.91 Å) and one longer (2.05 Å) Li–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, and edges with five NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent Ni+3.20+ sites. In the first Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the second Ni+3.20+ site, Ni+3.20+ 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, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the third Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. In the fourth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.20+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Co4+, and one Ni+3.20+ atom to form distorted OLiCo2Ni tetrahedra that share corners with four OLiCo2Ni tetrahedra, a cornercorner with one OLiCoNi2 trigonal pyramid, edges with two equivalent OLiCoNi2 tetrahedra, and an edgeedge with one OLiCo2Ni trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Co4+, and one Ni+3.20+ atom to form distorted OLiCo2Ni trigonal pyramids that share corners with six OLiCoNi2 tetrahedra and edges with three OLiCo2Ni tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Co4+, and one Ni+3.20+ atom to form distorted corner-sharing OLiCo2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Co4+, and two equivalent Ni+3.20+ atoms to form distorted corner-sharing OLiCoNi2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.20+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with four OLiCo2Ni tetrahedra, a cornercorner with one OLiCoNi2 trigonal pyramid, edges with two OLiCo2Ni tetrahedra, and an edgeedge with one OLiCo2Ni trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co4+, and one Ni+3.20+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+3.20+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with four OLiCoNi2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, edges with two OLiCoNi2 tetrahedra, and an edgeedge with one OLiCoNi2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Co4+, and two equivalent Ni+3.20+ atoms to form distorted OLiCoNi2 trigonal pyramids that share corners with six OLiCo2Ni tetrahedra and edges with three OLiCoNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+3.20+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ni+3.20+ atoms to form distorted OLiNi3 tetrahedra that share corners with four OLiCoNi2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, edges with two equivalent OLiCoNi2 tetrahedra, and an edgeedge with one OLiCoNi2 trigonal pyramid.