Materials Data on Bi2Au5F21 by Materials Project

Abstract

Au5Bi2F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Au–F bond length. In the second Au3+ site, 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 1.93–2.00 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Au–F bond length. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.25–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Au3+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Au3+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Au3+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Bi3+ atom.