LiFeSiO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 tetrahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Li(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(1) and two equivalent Si(1) atoms. 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 trigonal planar geometry to one Li(1), 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(1) and two equivalent Fe(1) atoms.
LiFeSiO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with four equivalent Si(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 1.89 Å. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.95 Å. Both Fe(1)-O(4) bond lengths are 1.86 Å. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with four equivalent Li(1)O4 tetrahedra. The Si(1)-O(2) bond length is 1.62 Å. The Si(1)-O(3) bond length is 1.64 Å. Both Si(1)-O(1) bond lengths are 1.68 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Si(1) atoms. 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 trigonal planar geometry to one Li(1), 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(1) and two equivalent Fe(1) atoms.