Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-33°.
Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.49 Å) Li(1)-S(1) bond lengths. Fe(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. All Fe(1)-S(1) bond lengths are 2.27 Å. S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-33°.