DOI: 10.17188/1297818
title: Materials Data on Li34(Sb3S2)3 by Materials Project

description: Li34(Sb3S2)3 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 in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.14 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.86 Å. The Li–S bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.51 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.76 Å) and one longer (2.77 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.49 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the fourteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the fifteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.86 Å. The Li–S bond length is 2.54 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.01 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.77–2.82 Å. The Li–S bond length is 2.49 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb3S tetrahedra and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the twenty-fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.57 Å) Li–S bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–2.86 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form LiSb2S2 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. Both Li–S bond lengths are 2.49 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the thirty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.87 Å. The Li–S bond length is 2.53 Å. In the thirty-second Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.55 Å. In the thirty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with twelve LiSb3S tetrahedra and edges with five LiSb2S2 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the thirty-fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. There are nine inequivalent Sb+2.44- sites. In the first Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.44- site, Sb+2.44- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fourth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fifth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the sixth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the seventh Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the eighth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the ninth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate 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.