Materials Data on LiCu2F7 by Materials Project

Abstract

LiCu2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.10 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 1.89–2.65 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Cu–F bond distances ranging from 1.83–2.10 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of Cu–F bond distances ranging from 1.83–2.10 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Cu–F bond distances ranging from 1.81–2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cu–F bond distances ranging from 1.89–2.00 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu3+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted 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 water-like geometry to two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom.