Materials Data on Li2Cu3F11 by Materials Project
Li2Cu3F11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.10 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.95 Å) and two longer (2.20 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (1.86 Å) and one longer (2.14 Å) Li–F bond lengths. There are three 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 36–44°. There are a spread of Cu–F bond distances ranging from 1.85–2.00 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 34–36°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 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 34–45°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent 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 bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.