LiFeSiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-73°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. 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.
LiFeSiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-73°. The Li(1)-O(1) bond length is 2.12 Å. The Li(1)-O(2) bond length is 2.07 Å. Both Li(1)-O(3) bond lengths are 2.00 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.09 Å. Both Fe(1)-O(2) bond lengths are 2.19 Å. Both Fe(1)-O(3) bond lengths are 1.94 Å. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. The Si(1)-O(1) bond length is 1.69 Å. The Si(1)-O(2) bond length is 1.67 Å. Both Si(1)-O(3) bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. 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.