Materials Data on Li3InCl6 by Materials Project

Abstract

Li3InCl6 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–Cl bond distances ranging from 2.50–2.77 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–Cl bond distances ranging from 2.52–2.86 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.51–2.89 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.52–2.82 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–Cl bond distances ranging from 2.51–2.80 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–Cl bond distances ranging from 2.50–2.84 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.52–2.80 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.52 Å) and two longer (2.83 Å) Li–Cl bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of In–Cl bond distances ranging from 2.53–2.58 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.58 Å. In the third In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.52 Å) and four longer (2.57 Å) In–Cl bond lengths. In the fourth In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.52 Å) and four longer (2.57 Å) In–Cl bond lengths. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.