Materials Data on Li4Mn2Fe3Co3O16 by Materials Project

Abstract

Li4Mn2Fe3Co3O16 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 MnO6 octahedra, corners with four CoO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.77–1.96 Å. In the third 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 CoO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 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, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 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, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 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, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Co–O bond distances ranging from 1.83–2.00 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.89–2.00 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+4.50+, one Fe3+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Co+3.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with two equivalent OLiFeCo2 tetrahedra, a cornercorner with one OLiMnFeCo trigonal pyramid, and edges with two OLiMnFeCo trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.33+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with four OLiFeCo2 tetrahedra, a cornercorner with one OLiMnFeCo trigonal pyramid, and edges with two OLiMnFeCo trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.33+ atoms to form distorted corner-sharing OLiFeCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Co+3.33+ atom to form distorted OLiFe2Co tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with two equivalent OLiMnFeCo trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom to form distorted OLiMnFeCo trigonal pyramids that share corners with two equivalent OLiFeCo2 tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, and edges with two OLiMnCo2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Co+3.33+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom to form distorted OLiMnFeCo trigonal pyramids that share corners with three OLiFe2Co tetrahedra, a cornercorner with one OLiFeCo2 trigonal pyramid, and an edgeedge with one OLiMnFe2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Co+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with two equivalent OLiFe2Co tetrahedra, corners with two OLiFeCo2 trigonal pyramids, and an edgeedge with one OLiMnFeCo trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Co+3.33+ atom.