Materials Data on Li4Fe2O5 by Materials Project

Abstract

Li4Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share a cornercorner with one OLi5Fe octahedra, corners with two equivalent OLi3Fe2 trigonal bipyramids, corners with three equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 42°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form distorted OLi5Fe octahedra that share a cornercorner with one OLi3Fe2 trigonal bipyramid, a cornercorner with one OLiFe3 trigonal pyramid, edges with two equivalent OLi5Fe octahedra, an edgeedge with one OLi3Fe2 trigonal bipyramid, and an edgeedge with one OLiFe3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share a cornercorner with one OLi5Fe octahedra, corners with three equivalent OLi3Fe2 trigonal bipyramids, corners with two equivalent OLiFe3 trigonal pyramids, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 67°.