Materials Data on Li4MnFe5O12 by Materials Project

Abstract

Li4MnFe5O12 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn7+, and two Fe+2.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnFe2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn7+, and two Fe+2.60+ atoms to form distorted OLi2MnFe2 trigonal bipyramids that share corners with two OLi2MnFe2 square pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with two OLi2MnFe2 square pyramids, and edges with three OLi2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Fe+2.60+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2MnFe2 square pyramids, corners with three OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi2MnFe2 square pyramid, and edges with four OLi2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Fe+2.60+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2MnFe2 square pyramids, corners with three OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi2MnFe2 square pyramid, and edges with four OLi2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Fe+2.60+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLi2Fe3 trigonal bipyramids and edges with five OLi2MnFe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Fe+2.60+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLi2MnFe2 trigonal bipyramids and edges with five OLi2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Mn7+, and two Fe+2.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnFe2 square pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two Fe+2.60+ atoms. In the tenth O2- site, O2- is bonded to two Li1+, one Mn7+, and two Fe+2.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnFe2 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two Fe+2.60+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms.