Materials Data on Li14Fe2S9 by Materials Project

Abstract

Li14Fe2S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.54 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.56 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.50 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.50 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.54 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with six LiS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.35 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with six LiS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.35 Å) Fe–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe hexagonal pyramids. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe hexagonal pyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe hexagonal pyramids. In the sixth S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe hexagonal pyramids. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the eighth S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe hexagonal pyramids. In the ninth S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe hexagonal pyramids.