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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CoCl4 by Materials Project

Li2CoCl4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.57 Å) and two longer (2.58 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with two equivalent CoCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Co–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Co2+ atom to form a mixture of edge and corner-sharing ClLi4Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CoCl8 by Materials Project

Li6CoCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.57 Å) and four longer (2.58 Å) Li–Cl bond lengths. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Co–Cl bond lengths are 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Co2+ atom to form ClLi4Co square pyramids that share corners with nine equivalent ClLi4Co square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoCl4 by Materials Project

Li2CoCl4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent CoCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.55 Å) and four longer (2.68 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent CoCl6 octahedra and edges with six LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.37 Å) and four longer (2.53 Å) Co–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded to three Li1+ and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing ClLi3Co2 square pyramids.

36 MATERIALS SCIENCE↗