DOI: 10.17188/1722664
title: Materials Data on Bi13Pt3I7 by Materials Project

description: Bi13(PtI2)3I crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydriodic acid molecules and one Bi13(PtI2)3 framework. In the Bi13(PtI2)3 framework, there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.94 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. There are thirteen inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.72 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.61 Å) and one longer (3.69 Å) Bi–I bond lengths. In the third Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.74 Å) Bi–I bond lengths. In the fourth Bi1+ site, Bi1+ is bonded in a 2-coordinate geometry to two Pt2- and one I1- atom. The Bi–I bond length is 3.72 Å. In the fifth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.64 Å) and one longer (3.68 Å) Bi–I bond lengths. In the sixth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the seventh Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.75 Å) Bi–I bond lengths. In the eighth Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to two Pt2- and one I1- atom. The Bi–I bond length is 3.68 Å. In the ninth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.60 Å) and one longer (3.78 Å) Bi–I bond lengths. In the tenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eleventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twelfth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the thirteenth Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.96–3.24 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Bi1+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi1+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom.