Materials Data on RbVCuF6 by Materials Project
RbVCuF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.03–3.31 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of V–F bond distances ranging from 1.93–1.98 Å. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Cu–F bond distances ranging from 1.90–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Cu1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V4+, and one Cu1+ atom.