Materials Data on Li4Mn3Nb2Fe3O16 by Materials Project

Abstract

Li4Nb2Mn3Fe3O16 is Hausmannite-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 NbO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second 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 equivalent MnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.84–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Nb–O bond distances ranging from 1.96–2.30 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Fe3+ atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with four OLiMnFe2 tetrahedra, a cornercorner with one OLiMn2Fe trigonal pyramid, edges with two equivalent OLiMnNbFe tetrahedra, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Mn3+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with three equivalent OLiMnFe2 tetrahedra, edges with two equivalent OLiMnNbFe tetrahedra, and an edgeedge with one OLiNbFe2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Mn3+, and two equivalent Fe3+ atoms to form OLiMnFe2 tetrahedra that share corners with four equivalent OLiMnNbFe tetrahedra and corners with five OLiNbFe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Fe3+ atom to form corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiMnFe2 tetrahedra, corners with two OLiMn2Fe trigonal pyramids, an edgeedge with one OLiMnNbFe tetrahedra, and edges with two OLiNbFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn3+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with five OLiMn2Fe tetrahedra and a cornercorner with one OLiNbFe2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two equivalent Mn3+ atoms.