Materials Data on Ba(AuF4)2 by Materials Project

Abstract

Ba(AuF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.82–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to eight F1- atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.65 Å) and four longer (2.80 Å) Ba–F bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and one Au3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Au3+ atom.