DOI: 10.17188/1293317
title: Materials Data on Li4Mn3Fe2Ni3O16 by Materials Project

description: Li4Mn3Fe2Ni3O16 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 three equivalent FeO6 octahedra, corners with four MnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.92–2.08 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 1.77–1.94 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 1.78–1.92 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four NiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. There are three 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 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 MnO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 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 four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 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 FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–O bond distances ranging from 1.93–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.87–1.96 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 Mn+5.33+, one Fe3+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+5.33+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+5.33+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+5.33+, and one Ni2+ atom to form distorted corner-sharing OLiMn2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two Ni2+ atoms to form distorted corner-sharing OLiMnNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi trigonal pyramids that share corners with three OLiMn2Ni tetrahedra and an edgeedge with one OLiMnFeNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi tetrahedra that share corners with two equivalent OLiMn2Ni tetrahedra, a cornercorner with one OLiMnFeNi trigonal pyramid, and an edgeedge with one OLiMnFeNi trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+5.33+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi tetrahedra that share corners with four OLiMnNi2 tetrahedra and edges with two OLiFeNi2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom to form distorted OLiMnFeNi tetrahedra that share corners with four OLiMnNi2 tetrahedra and edges with two OLiFeNi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni2+ atoms to form distorted OLiFeNi2 tetrahedra that share corners with four OLiMnNi2 tetrahedra and edges with two OLiMnFeNi tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Ni2+ atom.