DOI: 10.17188/1699809
title: Materials Data on Li9Nd2(PS4)5 by Materials Project

description: Li9Nd2(PS4)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with four equivalent LiS5 square pyramids, a cornercorner with one PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, edges with two equivalent PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.54–2.90 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS5 square pyramids, corners with two equivalent LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent PS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–3.19 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 2.53–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share a cornercorner with one LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with two equivalent PS4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Li–S bond distances ranging from 2.52–2.86 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–2.99 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 a cornercorner with one LiS6 octahedra, a cornercorner with one LiS4 tetrahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent LiS4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one SLi4P trigonal bipyramid, corners with two SLi2NdP trigonal pyramids, and an edgeedge with one SLi2NdP trigonal pyramid. In the second S2- site, S2- is bonded to two Li1+, one Nd3+, and one P5+ atom to form SLi2NdP trigonal pyramids that share a cornercorner with one SLi4P trigonal bipyramid, corners with three SLi2NdP trigonal pyramids, and an edgeedge with one SLi4P trigonal bipyramid. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth S2- site, S2- is bonded to two Li1+, one Nd3+, and one P5+ atom to form distorted SLi2NdP trigonal pyramids that share a cornercorner with one SLi4P trigonal bipyramid and corners with two equivalent SLi2NdP trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+, one Nd3+, and one P5+ atom.