LiFeAsO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-64°. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-64°. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one As(1) atom to form distorted corner-sharing OLi2FeAs tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one As(1) atom.
LiFeAsO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-64°. Both Li(1)-O(1) bond lengths are 2.14 Å. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.30 Å. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent As(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-64°. The Fe(1)-O(1) bond length is 2.22 Å. The Fe(1)-O(2) bond length is 2.13 Å. There are two shorter (2.10 Å) and two longer (2.29 Å) Fe(1)-O(3) bond lengths. As(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The As(1)-O(1) bond length is 1.71 Å. The As(1)-O(2) bond length is 1.73 Å. Both As(1)-O(3) bond lengths are 1.74 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one As(1) atom to form distorted corner-sharing OLi2FeAs tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one As(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one As(1) atom.