DOE OSTI2020
Ba6Cu11F34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Cu–F bond distances ranging from 1.90–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.89–2.72 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Cu–F bond distances ranging from 1.92–2.39 Å. In the fifth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Cu–F bond distances ranging from 1.91–2.41 Å. In the sixth Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–F bond distances ranging from 1.93–2.38 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and three Cu2+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cu2+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cu2+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Cu2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu2+ atoms. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cu2+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu2+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Cu2+ atoms.