LiFeSiO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four 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 four equivalent Fe(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom.
LiFeSiO4 crystallizes in the hexagonal P6_3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All Li(1)-O(2) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(4) atoms. All Li(2)-O(4) bond lengths are 2.00 Å. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. All Li(3)-O(1) bond lengths are 1.85 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Si(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.92 Å. The Fe(1)-O(2) bond length is 1.90 Å. The Fe(1)-O(3) bond length is 1.86 Å. The Fe(1)-O(4) bond length is 1.92 Å. 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 four equivalent Fe(1)O4 tetrahedra. The Si(1)-O(1) bond length is 1.66 Å. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(3) bond length is 1.63 Å. The Si(1)-O(4) bond length is 1.66 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom.