Materials Data on Li4Mn3Fe3(SbO8)2 by Materials Project

Abstract

Li4Mn3Fe3(SbO8)2 is Spinel-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 SbO6 octahedra, corners with four FeO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.85–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.83–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four MnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.07 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 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 SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 2.02–2.05 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 Mn+3.67+, one Fe3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two equivalent Fe3+ atoms to form corner-sharing OLiMnFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form corner-sharing OLiMn2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form distorted corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Fe3+, and one Sb4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb4+ atom.