Materials Data on BiAuCl6 by Materials Project

Abstract

AuBiCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.18 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–3.07 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.