DOI: 10.17188/1754355
title: Materials Data on Li20Si3P3S23Cl by Materials Project

description: Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.33–2.77 Å. The Li–Cl bond length is 2.43 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.18 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.73 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.83 Å. The Li–Cl bond length is 2.91 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.71 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.09 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.99 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.15 Å) and two longer (2.17 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Si4+ atom. Cl1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Si4+ atom.