Materials Data on Li3Fe5O9 by Materials Project
Li3Fe5O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.01–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.90 Å) and two longer (1.93 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with six OLi2Fe2 tetrahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, corners with two equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with five OLi2Fe2 tetrahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with three equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with five OLi2Fe2 tetrahedra, a cornercorner with one OLi3Fe2 trigonal bipyramid, a cornercorner with one OLiFe3 trigonal pyramid, and an edgeedge with one OLi2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with six OLi2Fe2 tetrahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with two equivalent OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe2 tetrahedra, and edges with two equivalent OLi3Fe2 trigonal bipyramids.