Materials Data on Li4Cu5F17 by Materials Project

Abstract

Li4Cu5F17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five CuF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with six CuF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.92–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six CuF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are five inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two CuF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.01 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two CuF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cu–F bond distances ranging from 1.88–2.04 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, a cornercorner with one LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.85–2.06 Å. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cu–F bond distances ranging from 1.84–2.14 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two CuF6 octahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Cu–F bond distances ranging from 1.83–2.21 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.60+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.60+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.60+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to three Cu+2.60+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to three Cu+2.60+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.60+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu+2.60+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.60+ atoms.