LiFeSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one Si(1) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom.
LiFeSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 2.17 Å. The Li(1)-O(3) bond length is 2.36 Å. The Li(1)-O(4) bond length is 2.07 Å. There is one shorter (2.07 Å) and one longer (2.22 Å) Li(1)-O(2) bond length. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-O(2) bond length is 2.07 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Fe(1)-O(3) bond length. There is one shorter (2.04 Å) and one longer (2.09 Å) Fe(1)-O(4) bond length. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. The Si(1)-O(1) bond length is 1.65 Å. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(3) bond length is 1.64 Å. The Si(1)-O(4) bond length is 1.72 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one Si(1) atom to form distorted corner-sharing OLi2FeSi trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom.