Materials Data on Li3CrF6 by Materials Project

Abstract

Li3CrF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.22 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two CrF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four CrF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 2.02–2.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–F bond distances ranging from 1.93–1.96 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cr3+ atom to form distorted corner-sharing FLi3Cr tetrahedra. In the seventh F1- site, F1- is bonded to three Li1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cr trigonal pyramids. In the eighth F1- site, F1- is bonded to three Li1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cr tetrahedra. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.