Materials Data on Bi8SbAuBr9 by Materials Project

Abstract

AuBi8SbBr9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8SbBr9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one Sb3- atom. There are one shorter (2.93 Å) and four longer (2.94 Å) Au–Bi bond lengths. The Au–Sb bond length is 2.72 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted square pyramidal geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.83–3.07 Å. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.95 Å. There are a spread of Bi–Br bond distances ranging from 2.86–3.01 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.42 Å. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.45 Å) and one longer (3.49 Å) Bi–Br bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped 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 sixth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. Both Bi–Br bond lengths are 3.42 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.84–3.03 Å. Sb3- is bonded in a distorted single-bond geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms.