Materials Data on Bi8Pt5I3 by Materials Project

Abstract

Pt5Bi8I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Pt2- and four equivalent Bi+1.62+ atoms. All Pt–Pt bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.88 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Pt2- and six Bi+1.62+ atoms. The Pt–Pt bond length is 2.80 Å. There are a spread of Pt–Bi bond distances ranging from 2.80–2.95 Å. In the third Pt2- site, Pt2- is bonded in a 8-coordinate geometry to one Pt2- and seven Bi+1.62+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.81–3.08 Å. There are four inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a 7-coordinate geometry to four Pt2- and three equivalent I1- atoms. There are two shorter (3.60 Å) and one longer (3.81 Å) Bi–I bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 6-coordinate geometry to four Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.61 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.46 Å) and two longer (3.71 Å) Bi–I bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi+1.62+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to six Bi+1.62+ atoms.