Materials Data on Ba2CaV2FeF14 by Materials Project
Ba2CaV2FeF14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.18 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.61 Å. V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 2.02–2.24 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one V+2.50+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one V+2.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V+2.50+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V+2.50+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one V+2.50+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one V+2.50+ atom.