Materials Data on PtBr3 by Materials Project

Abstract

PtBr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Br atoms to form PtBr6 octahedra that share a cornercorner with one PtBr5 square pyramid and edges with two equivalent PtBr6 octahedra. There are a spread of Pt–Br bond distances ranging from 2.47–2.61 Å. In the second Pt site, Pt is bonded to five Br atoms to form PtBr5 square pyramids that share a cornercorner with one PtBr6 octahedra and corners with four equivalent PtBr5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Pt–Br bond distances ranging from 2.47–3.05 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two Pt atoms. In the second Br site, Br is bonded in a single-bond geometry to one Pt atom. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Pt atoms.