DOI: 10.17188/1734313
title: Materials Data on Li20Si3P3S23Cl by Materials Project

description: Li20Si3P3S23Cl is Aluminum carbonitride-derived structured and 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 to three S2- and one Cl1- atom to form distorted LiS3Cl tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one SiS3Cl tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–S bond distances ranging from 2.39–2.57 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two SiS3Cl tetrahedra, corners with five LiS3Cl tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.56 Å. In the fourth 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 2.35–3.06 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, edges with two PS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.83 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with two PS4 tetrahedra, edges with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.63–2.83 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS3Cl tetrahedra, corners with two equivalent SiS4 tetrahedra, edges with two SiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.54–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS3Cl tetrahedra, edges with two SiS3Cl tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. The Li–Cl bond length is 2.86 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.61 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the eleventh 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 2.40–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one SiS3Cl tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and an edgeedge with one SiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.66 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 LiS4 tetrahedra and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two equivalent LiS3Cl tetrahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.29 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS6 octahedra, corners with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. 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 two equivalent LiS4 trigonal pyramids and edges with two LiS6 octahedra. There are three shorter (2.06 Å) and one 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 six LiS3Cl tetrahedra, edges with two LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si octahedra that share corners with two equivalent SLi5Si octahedra, a cornercorner with one SLi3Si tetrahedra, a cornercorner with one ClLi3Si trigonal pyramid, an edgeedge with one SLi5Si pentagonal pyramid, and edges with three SLi3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–70°. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. 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 five Li1+ and one Si4+ atom to form distorted SLi5Si pentagonal pyramids that share corners with two equivalent SLi3P tetrahedra, corners with two equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share corners with two equivalent SLi5Si pentagonal pyramids, corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P tetrahedra that share a cornercorner with one SLi5Si pentagonal pyramid, corners with three SLi3P trigonal pyramids, and an edgeedge with one SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two SLi3P trigonal pyramids, corners with two equivalent ClLi3Si trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form SLi3Si tetrahedra that share corners with two equivalent SLi5Si octahedra and an edgeedge with one ClLi3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. Cl1- is bonded to three Li1+ and one Si4+ atom to form ClLi3Si trigonal pyramids that share corners with two equivalent SLi5Si octahedra, corners with two equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi3Si tetrahedra. The corner-sharing octahedral tilt angles are 71°.