Materials Data on Li4Nb2Co3Ni3O16 by Materials Project

Abstract

Li4Nb2Co3Ni3O16 is Hausmannite-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 three equivalent NbO6 octahedra, corners with four CoO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second 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 1.81–1.94 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Li–O bond distances ranging from 1.80–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four NiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Nb–O bond distances ranging from 1.92–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Nb–O bond distances ranging from 1.95–2.17 Å. There are three 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Co–O bond distances ranging from 1.85–2.01 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ni–O bond distances ranging from 1.93–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.93–2.14 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+, one Nb5+, one Co4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Co4+ atoms to form distorted OLiNbCo2 tetrahedra that share corners with five OLiCo2Ni tetrahedra, edges with two OLiNbCoNi tetrahedra, and an edgeedge with one OLiCo2Ni trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni2+ atom to form distorted OLiCo2Ni trigonal pyramids that share corners with four OLiCo2Ni tetrahedra, a cornercorner with one OLiNbCoNi trigonal pyramid, and edges with three OLiNbCoNi tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni2+ atom to form distorted OLiCo2Ni tetrahedra that share corners with six OLiNbCo2 tetrahedra and corners with three equivalent OLiCo2Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni2+ atoms to form OLiCoNi2 tetrahedra that share corners with five OLiCoNi2 tetrahedra and corners with two equivalent OLiNbCoNi trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom to form distorted OLiNbCoNi tetrahedra that share corners with five OLiNbCo2 tetrahedra, edges with two OLiNbCoNi tetrahedra, and an edgeedge with one OLiCo2Ni trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom to form distorted OLiNbCoNi tetrahedra that share corners with five OLiNbCo2 tetrahedra, edges with two OLiNbCoNi tetrahedra, and an edgeedge with one OLiCo2Ni trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom to form distorted OLiNbCoNi trigonal pyramids that share corners with three OLiCoNi2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCoNi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, one Co4+, and two Ni2+ atoms to form distorted OLiCoNi2 tetrahedra that share corners with six OLiNbCo2 tetrahedra, an edgeedge with one OLiNbNi2 tetrahedra, and an edgeedge with one OLiNbCoNi trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Ni2+ atoms to form distorted OLiNbNi2 tetrahedra that share corners with two equivalent OLiCoNi2 tetrahedra, corners with two OLiCo2Ni trigonal pyramids, an edgeedge with one OLiCoNi2 tetrahedra, and an edgeedge with one OLiNbCoNi trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co4+, and one Ni2+ atom.