Materials Data on Ba7Fe6CuF34 by Materials Project
Ba7Fe6CuF34 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.87 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF6 octahedra and a cornercorner with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.97 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.87 Å) and four longer (2.24 Å) Cu–F bond lengths. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cu2+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Fe3+ atom.