DOI: 10.17188/1271396
title: Materials Data on Li48P16S61 by Materials Project

description: Li48P16S61 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-four inequivalent Li sites. In the first Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share corners with three LiS5 square pyramids, corners with two PS4 tetrahedra, corners with three LiS4 tetrahedra, an edgeedge with one LiS5 square pyramid, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the second Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.54 Å. In the third Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share corners with two LiS5 square pyramids, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, an edgeedge with one LiS5 square pyramid, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. In the fourth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one PS4 tetrahedra, corners with four LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the fifth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.48 Å) Li–S bond lengths. In the sixth Li site, Li is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Li–S bond distances ranging from 2.35–2.46 Å. In the seventh Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share corners with two LiS5 square pyramids, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the eighth Li site, Li is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Li–S bond distances ranging from 2.35–2.46 Å. In the ninth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with two PS4 tetrahedra, corners with three LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the tenth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Li–S bond distances ranging from 2.36–2.47 Å. In the twelfth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share corners with two LiS5 square pyramids, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the thirteenth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share corners with two LiS5 square pyramids, corners with two PS4 tetrahedra, corners with three LiS4 tetrahedra, an edgeedge with one LiS5 square pyramid, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.49 Å. In the fourteenth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.53 Å. In the fifteenth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share corners with two LiS5 square pyramids, corners with two PS4 tetrahedra, corners with three LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the sixteenth Li site, Li is bonded to four S atoms to form LiS4 tetrahedra that share a cornercorner with one PS4 tetrahedra, corners with three LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the seventeenth Li site, Li is bonded to five S atoms to form distorted LiS5 square pyramids that share a cornercorner with one LiS5 square pyramid, a cornercorner with one PS4 tetrahedra, corners with seven LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.84 Å. In the eighteenth Li site, Li is bonded in a distorted square co-planar geometry to four S atoms. There are a spread of Li–S bond distances ranging from 2.45–2.66 Å. In the nineteenth Li site, Li is bonded in a distorted square co-planar geometry to four S atoms. There are a spread of Li–S bond distances ranging from 2.48–2.60 Å. In the twentieth Li site, Li is bonded in a distorted square co-planar geometry to four S atoms. There are a spread of Li–S bond distances ranging from 2.49–2.60 Å. In the twenty-first Li site, Li is bonded to five S atoms to form distorted LiS5 square pyramids that share a cornercorner with one LiS5 square pyramid, a cornercorner with one PS4 tetrahedra, corners with six LiS4 tetrahedra, an edgeedge with one LiS5 square pyramid, an edgeedge with one LiS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.83 Å. In the twenty-second Li site, Li is bonded in a distorted square co-planar geometry to four S atoms. There are a spread of Li–S bond distances ranging from 2.45–2.65 Å. In the twenty-third Li site, Li is bonded to five S atoms to form distorted LiS5 square pyramids that share a cornercorner with one LiS5 square pyramid, a cornercorner with one PS4 tetrahedra, corners with six LiS4 tetrahedra, an edgeedge with one LiS5 square pyramid, an edgeedge with one LiS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.83 Å. In the twenty-fourth Li site, Li is bonded in a distorted square co-planar geometry to four S atoms. There are a spread of Li–S bond distances ranging from 2.46–2.65 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P site, P is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.12 Å) and one longer (2.15 Å) P–S bond lengths. In the third P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. In the fourth P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.09 Å. In the fifth P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with three LiS4 tetrahedra, an edgeedge with one LiS5 square pyramid, and edges with two LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the sixth P site, P is bonded to four S atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with two LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. In the seventh P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with two LiS5 square pyramids, corners with three LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. In the eighth P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with two LiS5 square pyramids, and edges with two LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.11 Å. In the ninth P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. In the tenth P site, P is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.12 Å) and one longer (2.15 Å) P–S bond lengths. In the eleventh P site, P is bonded to four S atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the twelfth P site, P is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.12 Å) and one longer (2.16 Å) P–S bond lengths. There are thirty-seven inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to two equivalent Li and one P atom. In the second S site, S is bonded in a distorted T-shaped geometry to two equivalent Li and one P atom. In the third S site, S is bonded in a distorted T-shaped geometry to two equivalent Li and one P atom. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to three Li and one P atom. In the fifth S site, S is bonded in a distorted T-shaped geometry to two Li and one P atom. In the sixth S site, S is bonded in a distorted pentagonal planar geometry to four Li and one P atom. In the seventh S site, S is bonded in a distorted T-shaped geometry to two Li and one P atom. In the eighth S site, S is bonded in a distorted T-shaped geometry to two equivalent Li and one P atom. In the ninth S site, S is bonded in a distorted T-shaped geometry to two equivalent Li and one P atom. In the tenth S site, S is bonded to four Li and one P atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the eleventh S site, S is bonded to four Li and one P atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the twelfth S site, S is bonded to four Li and one P atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the thirteenth S site, S is bonded to four Li and one P atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the fourteenth S site, S is bonded to four Li and one P atom to form distorted SLi4P trigonal bipyramids that share corners with two SLi4P trigonal bipyramids, corners with six SLi3P trigonal pyramids, and edges with two SLi3P trigonal pyramids. In the fifteenth S site, S is bonded to four Li and one P atom to form distorted SL