Materials Data on Li10Mn2Fe3Ni3O16 by Materials Project

Abstract

Li10Mn2Fe3Ni3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four NiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. There are a spread of Li–O bond distances ranging from 1.86–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are three 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, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.09–2.12 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.06–2.22 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.07–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom. In the second O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two Fe3+ atoms to form OLi3MnFe2 octahedra that share edges with four OLi3MnFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Ni+2.67+ atom to form distorted edge-sharing OLi3Fe2Ni pentagonal pyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Ni+2.67+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, and two Ni+2.67+ atoms. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Mn+2.50+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom to form OLi3MnFeNi octahedra that share edges with four OLi3MnNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form distorted edge-sharing OLi3FeNi2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two Ni+2.67+ atoms to form distorted OLi3MnNi2 octahedra that share edges with four OLi3MnFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+2.50+, one Fe3+, and one Ni+2.67+ atom.