DOI: 10.17188/1301390
title: Materials Data on Li4Co5Ni3O16 by Materials Project

description: Li4Co5Ni3O16 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 five NiO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two NiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Li–O bond distances ranging from 1.74–1.87 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.73–1.85 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 eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.88–1.97 Å. There are five 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 CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NiO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NiO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.92–2.00 Å. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.83–1.95 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NiO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NiO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co4+, and one Ni+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Co4+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiCo2Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni+2.67+ atom to form distorted OLiCo2Ni tetrahedra that share corners with four OLiCo3 tetrahedra and corners with three equivalent OLiCo2Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+2.67+ atoms to form distorted corner-sharing OLiCoNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co4+, and one Ni+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co4+, and one Ni+2.67+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni+2.67+ atom to form distorted OLiCo2Ni tetrahedra that share corners with four OLiCo3 tetrahedra, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCo2Ni trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co4+, and two Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni+2.67+ atom to form distorted OLiCo2Ni tetrahedra that share corners with three OLiCoNi2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCoNi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co4+, and one Ni+2.67+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+2.67+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with five OLiCo3 tetrahedra and edges with two OLiCoNi2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co4+, and one Ni+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni+2.67+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with three OLiCoNi2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCoNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co4+, and one Ni+2.67+ atom.