Materials Data on Ba2CaGa2CuF14 by Materials Project

Abstract

Ba2CaCuGa2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.26 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.58 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.90–2.38 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ga–F bond distances ranging from 1.89–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ga3+ atom.