Materials Data on Li2FeNi3O8 by Materials Project

Abstract

Li2FeNi3O8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two 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 FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra, corners with three NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 1.76–1.90 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are three inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four 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 Ni–O bond distances ranging from 1.86–1.93 Å. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the third Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–O bond distances ranging from 1.92–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form distorted OLiFeNi2 tetrahedra that share corners with four OLiNi3 tetrahedra and edges with two OLiFeNi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ni+3.67+ atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeNi2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeNi2 tetrahedra.