Materials Data on LuAu2F9 by Materials Project

Abstract

LuAu2F9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.13–2.34 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.12–2.38 Å. There are three inequivalent Au3+ sites. In the first 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 1.94–1.99 Å. 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 1.94–1.99 Å. In the third Au3+ site, Au3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–2.69 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Au3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms.