Materials Data on AlAgF4 by Materials Project

Abstract

AgAlF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ag–F bond distances ranging from 2.74–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ag–F bond lengths. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ag1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ag1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ag1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ag1+ and one Al3+ atom.