Materials Data on LiMg(Fe5O8)2 by Materials Project

Abstract

LiMg(Fe5O8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.99 Å) and two longer (2.00 Å) Mg–O bond length. There are eight inequivalent Fe+2.90+ sites. In the first Fe+2.90+ site, Fe+2.90+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the second Fe+2.90+ site, Fe+2.90+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe+2.90+ site, Fe+2.90+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fourth Fe+2.90+ site, Fe+2.90+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the fifth Fe+2.90+ site, Fe+2.90+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.89 Å) and one longer (1.96 Å) Fe–O bond length. In the sixth Fe+2.90+ site, Fe+2.90+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.02 Å. In the seventh Fe+2.90+ site, Fe+2.90+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the eighth Fe+2.90+ site, Fe+2.90+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.90+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.90+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.90+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.90+ atoms. In the fifth O2- site, O2- is bonded to four Fe+2.90+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.90+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.90+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.90+ atoms. In the ninth O2- site, O2- is bonded to one Mg2+ and three Fe+2.90+ atoms to form distorted corner-sharing OMgFe3 tetrahedra. In the tenth O2- site, O2- is bonded to four Fe+2.90+ atoms to form distorted OFe4 trigonal pyramids that share corners with three equivalent OMgFe3 tetrahedra, an edgeedge with one OFe4 tetrahedra, and edges with two equivalent OFe4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Fe+2.90+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OMgFe3 tetrahedra, corners with two OFe4 trigonal pyramids, an edgeedge with one OFe4 tetrahedra, and edges with two OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Fe+2.90+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OMgFe3 tetrahedra, corners with three OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids.