Materials Data on BiAuBr6 by Materials Project

Abstract

AuBiBr6 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 rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.47 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Au–Br bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.79–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.91–3.23 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Au3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the twelfth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.