Materials Data on K3Al3OF12 by Materials Project

Abstract

K3Al3OF12 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.78 Å. In the second K site, K is bonded in a 11-coordinate geometry to one O and ten F atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.99–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. O is bonded in a single-bond geometry to one K atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one K and two Al atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one K and two equivalent Al atoms.