Materials Data on Li3Cu4F15 by Materials Project

Abstract

Li3Cu4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six 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 1.92–2.62 Å. In the second 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 2.02–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.19 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (1.88 Å) and two longer (2.19 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.01–2.21 Å. There are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Cu–F bond distances ranging from 1.84–1.90 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–40°. There are a spread of Cu–F bond distances ranging from 1.88–1.92 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Cu–F bond distances ranging from 1.85–1.92 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Cu–F bond distances ranging from 1.87–1.95 Å. In the fifth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Cu–F bond distances ranging from 1.86–1.95 Å. In the sixth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Cu–F bond distances ranging from 1.81–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Cu–F bond distances ranging from 1.87–1.92 Å. In the eighth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Cu–F bond distances ranging from 1.86–1.97 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twentieth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twenty-first F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the twenty-second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the twenty-third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms.