Materials Data on RbAlCuF6 by Materials Project

Abstract

RbCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.98–3.11 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–F bond distances ranging from 1.90–2.17 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Al–F bond distances ranging from 1.81–1.85 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 Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Cu2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one Al3+ atom.