Materials Data on Bi20(PtI12)3 by Materials Project

Abstract

Bi20(PtI12)3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Bi20(PtI12)3 cluster. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.76–2.78 Å. There are ten inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.28 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are two shorter (3.11 Å) and two longer (3.28 Å) Bi–I bond lengths. In the third Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.03–3.42 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.04–3.40 Å. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.08–3.27 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.23 Å. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.05–3.21 Å. In the eighth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.28 Å. In the ninth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.03–3.41 Å. In the tenth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.08–3.26 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Bi+2.10+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the twelfth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Bi+2.10+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the sixteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms.