DOI: 10.17188/1294753
title: Materials Data on Li4Fe3Co3(NiO8)2 by Materials Project

description: Li4Fe3Co3(NiO8)2 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 three equivalent NiO6 octahedra, corners with four CoO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.92–2.02 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 1.78–1.93 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 1.77–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four FeO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 55°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 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 FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ni–O bond distances ranging from 2.08–2.12 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 Fe3+, one Co+3.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Co+3.67+, and one Ni4+ atom to form distorted OLiCo2Ni tetrahedra that share corners with four OLiFeCo2 tetrahedra, corners with two equivalent OLiCo2Ni trigonal pyramids, and edges with two equivalent OLiFeCoNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Co+3.67+ atom to form distorted OLiFe2Co tetrahedra that share corners with six OLiFeCoNi tetrahedra and a cornercorner with one OLiCo2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Fe3+, one Co+3.67+, and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OLiFeCoNi tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Co+3.67+, and one Ni4+ atom to form distorted OLiCo2Ni trigonal pyramids that share corners with eight OLiFeCoNi tetrahedra and an edgeedge with one OLiFeCo2 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Ni4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Fe3+, one Co+3.67+, and one Ni4+ atom to form distorted OLiFeCoNi tetrahedra that share corners with four OLiFeCoNi tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiFeCoNi tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co+3.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Ni4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ni4+ atom to form distorted OLiFe2Ni tetrahedra that share corners with four OLiFeCoNi tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two equivalent OLiFeCoNi tetrahedra.