Materials Data on Bi20(PtBr12)3 by Materials Project

Abstract

Bi20(PtBr12)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Bi20(PtBr12)3 clusters. 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 three shorter (2.76 Å) and three 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 two shorter (2.76 Å) and four longer (2.77 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.81–3.24 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.08 Å. In the third Bi+2.10+ site, Bi+2.10+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.83–3.02 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.87 Å) and two longer (3.05 Å) Bi–Br bond lengths. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.03 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are two shorter (2.81 Å) and two longer (3.24 Å) Bi–Br bond lengths. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four equivalent BiPtBr4 square pyramids. There are two shorter (2.88 Å) and two longer (3.08 Å) Bi–Br bond lengths. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the tenth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms.