Materials Data on Li34Sb8S7 by Materials Project

Abstract

Li34Sb8S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.79 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.49 Å) and one longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.79 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.53 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.43 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.59 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.87 Å. The Li–S bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.16 Å) and one longer (3.19 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.42 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.87 Å) Li–Sb bond lengths. The Li–S bond length is 2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.59 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.74 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.73 Å) and one longer (2.74 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.46 Å) Li–S bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share corners with twelve LiSb2S2 tetrahedra and edges with six LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.85 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.60 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.54 Å) Li–S bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.43 Å) Li–S bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.86 Å. The Li–S bond length is 2.54 Å. In the seventeenth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.79 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.53 Å) Li–S bond lengths. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. Both Li–Sb bond lengths are 3.00 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.16 Å) and one longer (3.20 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.42 Å) Li–S bond lengths. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.60 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.80 Å) and one longer (2.83 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.53 Å) Li–S bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb4 tetrahedra. There are two shorter (2.81 Å) and one longer (2.86 Å) Li–Sb bond lengths. The Li–S bond length is 2.53 Å. In the twenty-third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.53 Å) Li–S bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Li–Sb bond lengths. There are one shorter (2.54 Å) and one longer (2.62 Å) Li–S bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.73 Å) and one longer (2.74 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.46 Å) Li–S bond lengths. In the twenty-seventh Li1+ site, Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share corners with twelve LiSb2S2 tetrahedra and edges with six LiSb3S tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) Li–Sb bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.73 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Li–S bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. Both Li–Sb bond lengths are 2.99 Å. There are one shorter (2.54 Å) and one longer (2.61 Å) Li–S bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.52 Å. In the thirty-first Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.55 Å. In the thirty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.60 Å) Li–S bond lengths. In the thirty-third Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.80 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–S bond lengths. In the thirty-fourth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.56 Å) Li–S bond lengths. There are eight inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the seventh Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the eighth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the seventh S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.