Materials Data on AlF3 by Materials Project

Abstract

AlF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–2.24 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Al–F bond distances ranging from 1.73–1.88 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms.