Materials Data on Li3Cr10Fe5O24 by Materials Project

Abstract

Li3Cr10Fe5O24 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. There are seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six CrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Cr–O bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with three CrO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–O bond lengths are 1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with eleven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Fe–O bond lengths are 1.94 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OLiCr2Fe trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to three Cr3+ and one Fe3+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three OCr3Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr2Fe trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr2Fe trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Fe trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OLiCr3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Cr3+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with twelve OLiCr2Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two equivalent Cr3+ and two Fe3+ atoms to form distorted OCr2Fe2 trigonal pyramids that share corners with twelve OCr3Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Cr3+ and three Fe3+ atoms to form distorted OCrFe3 trigonal pyramids that share corners with twelve OLiCr2Fe trigonal pyramids and edges with three OCr2Fe2 trigonal pyramids.