LiFeS2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing FeS5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and three equivalent Fe(1) atoms to form distorted SLi2Fe3 trigonal bipyramids that share corners with six equivalent S(2)Li3Fe2 square pyramids, corners with two equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted SLi3Fe2 square pyramids that share corners with two equivalent S(2)Li3Fe2 square pyramids, corners with six equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids.
LiFeS2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There is one shorter (2.47 Å) and one longer (2.92 Å) Li(1)-S(1) bond length. There are a spread of Li(1)-S(2) bond distances ranging from 2.44-2.80 Å. Fe(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing FeS5 trigonal bipyramids. There is one shorter (2.27 Å) and one longer (2.28 Å) Fe(1)-S(2) bond length. There are a spread of Fe(1)-S(1) bond distances ranging from 2.22-2.28 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and three equivalent Fe(1) atoms to form distorted SLi2Fe3 trigonal bipyramids that share corners with six equivalent S(2)Li3Fe2 square pyramids, corners with two equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids. In the second S site, S(2) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted SLi3Fe2 square pyramids that share corners with two equivalent S(2)Li3Fe2 square pyramids, corners with six equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids.