DOI: 10.17188/1298959
title: Materials Data on Li4Mn2Nb3Fe3O16 by Materials Project

description: Li4Nb3Mn2Fe3O16 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 FeO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.97–2.09 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 1.82–1.99 Å. In the third 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 1.83–2.20 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 NbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. There are three 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 MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Nb–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 2.17–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 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 three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. 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 MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 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 three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom to form distorted OLiMnNbFe trigonal pyramids that share corners with four OLiMnFe2 tetrahedra, corners with three OLiMnNbFe trigonal pyramids, an edgeedge with one OLiNb2Fe tetrahedra, and an edgeedge with one OLiMnNbFe trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, and two Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with two equivalent OLiNbFe2 tetrahedra and corners with two OLiMnNbFe trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe3+ atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with two OLiMnNbFe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Nb5+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Fe tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom to form distorted OLiMnNbFe trigonal pyramids that share corners with five OLiMnFe2 tetrahedra, corners with two OLiMnNbFe trigonal pyramids, an edgeedge with one OLiNb2Fe tetrahedra, and an edgeedge with one OLiMnNbFe trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom to form distorted OLiMnNbFe trigonal pyramids that share corners with four OLiNb2Fe tetrahedra, corners with three OLiMnNbFe trigonal pyramids, and edges with two OLiMnNb2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiNb2Fe tetrahedra, corners with four OLiMnNbFe trigonal pyramids, an edgeedge with one OLiMnNb2 tetrahedra, and an edgeedge with one OLiMnNbFe trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Nb5+, and one Mn2+ atom to form distorted OLiMnNb2 tetrahedra that share corners with three OLiNb2Fe tetrahedra, corners with three OLiMnNbFe trigonal pyramids, an edgeedge with one OLiMnNbFe tetrahedra, and an edgeedge with one OLiMnNbFe trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Fe3+ atom.