DOI: 10.17188/1284285
title: Materials Data on Li3(Nb2Cl5)8 by Materials Project

description: Li3(Nb2Cl5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.33–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.33–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.32–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.34–2.48 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.34–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four NbCl5 square pyramids, edges with two NbCl5 square pyramids, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.34–2.48 Å. There are forty-eight inequivalent Nb+2.31+ sites. In the first Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the second Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.68 Å. In the third Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.66 Å. In the fourth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.67 Å. In the fifth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the sixth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the seventh Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. In the eighth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.66 Å. In the ninth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.68 Å. In the tenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.69 Å. In the eleventh Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.73 Å. In the twelfth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. In the thirteenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.68 Å. In the fourteenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the fifteenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. In the sixteenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.69 Å. In the seventeenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the eighteenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. In the nineteenth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. In the twentieth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.69 Å. In the twenty-first Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.76 Å. In the twenty-second Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.67 Å. In the twenty-third Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.69 Å. In the twenty-fourth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. In the twenty-fifth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.68 Å. In the twenty-sixth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the twenty-seventh Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.74 Å. In the twenty-eighth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the twenty-ninth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.76 Å. In the thirtieth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.68 Å. In the thirty-first Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 Å. In the thirty-second Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the thirty-third Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.74 Å. In the thirty-fourth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.69 Å. In the thirty-fifth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.47–2.84 Å. In the thirty-sixth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.74 Å. In the thirty-seventh Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.84 Å. In the thirty-eighth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with five NbCl5 square pyramids and a cornercorner with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.68 Å. In the thirty-ninth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. In the fortieth Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 Å. In the forty-first Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.82 Å. In the forty-second Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 square pyramids, corners with two LiCl4 tetrahedra, and an edgeedge with one LiCl4 tetrahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.82 Å. In the forty-third Nb+2.31+ site, Nb+2.31+ is bonded to five Cl1- atoms to form distorted NbCl5 square pyramids that share corners with five NbCl5 squar