Li2FeS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms.
Li2FeS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. There is one shorter (2.44 Å) and one longer (2.52 Å) Li(1)-S(1) bond length. There is one shorter (2.46 Å) and one longer (2.58 Å) Li(1)-S(2) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There is one shorter (2.49 Å) and one longer (2.56 Å) Li(2)-S(1) bond length. There is one shorter (2.44 Å) and one longer (2.67 Å) Li(2)-S(2) bond length. Fe(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There is one shorter (2.34 Å) and one longer (2.37 Å) Fe(1)-S(1) bond length. There is one shorter (2.30 Å) and one longer (2.40 Å) Fe(1)-S(2) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms.