Materials Data on Bi8AsAuCl9 by Materials Project

Abstract

AuBi8AsCl9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8AsCl9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one As3- atom. There are two shorter (2.92 Å) and three longer (2.93 Å) Au–Bi bond lengths. The Au–As bond length is 2.58 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.34 Å) Bi–Cl bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Cl1- atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Bi–Cl bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Bi–Cl bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one As3- and four Cl1- atoms. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.68–2.90 Å. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.70–2.86 Å. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Cl1- atom. The Bi–Cl bond length is 3.20 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.76 Å. There are a spread of Bi–Cl bond distances ranging from 2.67–2.93 Å. As3- is bonded in a distorted tetrahedral geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+1.62+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+1.62+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi+1.62+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.62+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Bi+1.62+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms.