Materials Data on Bi9AuBr9 by Materials Project
AuBi9Br9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi9Br9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a distorted pentagonal pyramidal geometry to six Bi+1.11+ atoms. There are a spread of Au–Bi bond distances ranging from 2.87–2.93 Å. There are nine inequivalent Bi+1.11+ sites. In the first Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.45 Å) Bi–Br bond lengths. In the second Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.39 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the third Bi+1.11+ site, Bi+1.11+ is bonded in a single-bond geometry to one Au1- atom. In the fourth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the fifth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–3.06 Å. In the sixth Bi+1.11+ site, Bi+1.11+ is bonded in a 2-coordinate geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.41 Å. In the seventh Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the eighth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.83–3.20 Å. In the ninth Bi+1.11+ site, Bi+1.11+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.85–3.09 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Bi+1.11+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Bi+1.11+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.11+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Bi+1.11+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.11+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.11+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms.