Materials Data on Li2AlFeO4 by Materials Project

Abstract

Li2FeAlO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra, corners with five FeO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. In the third 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 1.97–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with five AlO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.28 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 two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form distorted OLi2AlFe trigonal pyramids that share corners with six OLi2Al2 tetrahedra, corners with two equivalent OLi2AlFe trigonal pyramids, and an edgeedge with one OLi2Al2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form distorted OLi2AlFe trigonal pyramids that share corners with six OLi2Al2 tetrahedra and corners with two equivalent OLi2AlFe trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two Al3+ atoms to form distorted OLi2Al2 tetrahedra that share corners with six OLi2Al2 tetrahedra, corners with two OLi2AlFe trigonal pyramids, and an edgeedge with one OLi2AlFe trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Al3+ atoms to form distorted OLi2Al2 tetrahedra that share corners with six OLi2Al2 tetrahedra and corners with four OLi2AlFe trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with four OLi2Al2 tetrahedra and corners with four OLi2AlFe trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form OLi2AlFe tetrahedra that share corners with four OLi2Al2 tetrahedra and corners with two OLi2AlFe trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one Al3+ atom.