Materials Data on Li3ScCl6 by Materials Project

Abstract

Li3ScCl6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.66 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–Cl bond distances ranging from 2.52–2.65 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.56 Å) and two longer (2.61 Å) Li–Cl bond lengths. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two ScCl6 octahedra, corners with four LiCl6 octahedra, edges with two ScCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–Cl bond distances ranging from 2.58–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent ScCl6 octahedra, corners with four LiCl6 octahedra, edges with two equivalent ScCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–Cl bond distances ranging from 2.57–2.72 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent ScCl6 octahedra, corners with four LiCl6 octahedra, edges with two equivalent ScCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–Cl bond distances ranging from 2.58–2.67 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two LiCl6 octahedra, edges with three equivalent ScCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–Cl bond distances ranging from 2.52–2.64 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with two LiCl6 octahedra and edges with eight LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sc–Cl bond distances ranging from 2.48–2.50 Å. In the second Sc3+ site, Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with two LiCl6 octahedra and edges with eight LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Cl bond distances ranging from 2.48–2.50 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the tenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Sc3+ atom.