LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form LiS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Fe(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. Sn(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Fe(2)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Sn(1) atoms.
LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form LiS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-67°. Both Li(1)-S(3) bond lengths are 2.42 Å. Both Li(1)-S(4) bond lengths are 2.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form FeS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Fe(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. The Fe(1)-S(1) bond length is 2.38 Å. The Fe(1)-S(4) bond length is 2.28 Å. Both Fe(1)-S(2) bond lengths are 2.45 Å. Both Fe(1)-S(3) bond lengths are 2.28 Å. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. Both Fe(2)-S(1) bond lengths are 2.28 Å. Both Fe(2)-S(2) bond lengths are 2.34 Å. Sn(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form SnS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Fe(2)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The Sn(1)-S(2) bond length is 2.55 Å. The Sn(1)-S(3) bond length is 2.57 Å. Both Sn(1)-S(1) bond lengths are 2.59 Å. Both Sn(1)-S(4) bond lengths are 2.54 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Sn(1) atoms.