Materials Data on Li2CrCl4 by Materials Project

Abstract

Li2CrCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with four LiCl6 octahedra and corners with eight CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–Cl bond distances ranging from 2.37–2.49 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent CrCl6 octahedra, edges with two equivalent CrCl6 octahedra, edges with five LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–Cl bond distances ranging from 2.51–2.81 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six CrCl6 octahedra, a cornercorner with one LiCl5 square pyramid, an edgeedge with one CrCl6 octahedra, edges with six LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Li–Cl bond distances ranging from 2.49–3.00 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl5 square pyramid, corners with two equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with five CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.91 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, edges with three CrCl6 octahedra, and edges with six LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.47–2.91 Å. In the sixth Li1+ site, Li1+ is bonded to five Cl1- atoms to form LiCl5 square pyramids that share corners with three CrCl6 octahedra, corners with five LiCl6 octahedra, an edgeedge with one CrCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–86°. There are a spread of Li–Cl bond distances ranging from 2.46–2.74 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, edges with three CrCl6 octahedra, edges with five LiCl6 octahedra, and edges with two equivalent LiCl5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–Cl bond distances ranging from 2.48–3.00 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with three CrCl6 octahedra, edges with six LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. There are a spread of Li–Cl bond distances ranging from 2.52–2.60 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with two equivalent LiCl5 square pyramids, corners with two equivalent LiCl4 tetrahedra, edges with three CrCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.85 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with three equivalent LiCl6 octahedra, a cornercorner with one LiCl5 square pyramid, corners with two equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cr–Cl bond distances ranging from 2.37–3.01 Å. In the third Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. In the fourth Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form distorted CrCl6 octahedra that share corners with three equivalent LiCl6 octahedra, a cornercorner with one LiCl4 tetrahedra, an edgeedge with one CrCl6 octahedra, edges with seven LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cr–Cl bond distances ranging from 2.38–3.11 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded to two Li1+ and two Cr2+ atoms to form distorted corner-sharing ClLi2Cr2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded to five Li1+ and one Cr2+ atom to form distorted ClLi5Cr octahedra that share corners with three equivalent ClLi3Cr2 square pyramids and edges with six ClLi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cr2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the tenth Cl1- site, Cl1- is bonded to five Li1+ atoms to form ClLi5 square pyramids that share corners with two ClLi4Cr square pyramids, edges with two equivalent ClLi5Cr octahedra, and edges with three ClLi4Cr square pyramids. In the eleventh Cl1- site, Cl1- is bonded to four Li1+ and one Cr2+ atom to form ClLi4Cr square pyramids that share corners with two ClLi5 square pyramids, edges with two equivalent ClLi5Cr octahedra, and edges with three ClLi5 square pyramids. In the twelfth Cl1- site, Cl1- is bonded to three Li1+ and two Cr2+ atoms to form distorted ClLi3Cr2 square pyramids that share corners with three equivalent ClLi5Cr octahedra, a cornercorner with one ClLi2Cr2 tetrahedra, and edges with three ClLi5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. In the thirteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cr2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Li1+ and one Cr2+ atom to form ClLi4Cr square pyramids that share corners with two ClLi5 square pyramids, edges with two equivalent ClLi5Cr octahedra, and edges with three ClLi5 square pyramids. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cr2+ atoms.