DOI: 10.17188/1298896
title: Materials Data on Li4Mn3Fe3(NiO8)2 by Materials Project

description: Li4Mn3Fe3(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 FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.77–1.93 Å. In the third 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 1.77–1.93 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 MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are two 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 FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 2.09–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. 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 Mn+5.33+, one Fe+2.67+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Ni2+ atom to form distorted OLiFe2Ni tetrahedra that share corners with four OLiMnFe2 tetrahedra and edges with two equivalent OLiMnFeNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, and two equivalent Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two equivalent Fe+2.67+ atoms to form distorted corner-sharing OLiMnFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Fe+2.67+ atom to form distorted corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe+2.67+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiMnFeNi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe+2.67+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+5.33+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe+2.67+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiMnFeNi tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+5.33+, and one Fe+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe+2.67+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiMn2Ni tetrahedra.