Materials Data on H9PtC3Br by Materials Project

Abstract

PtC3H9Br crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four PtC3H9Br clusters. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three C2- and three Br1- atoms to form edge-sharing PtC3Br3 octahedra. All Pt–C bond lengths are 2.05 Å. All Pt–Br bond lengths are 2.73 Å. In the second Pt2- site, Pt2- is bonded to three C2- and three Br1- atoms to form edge-sharing PtC3Br3 octahedra. All Pt–C bond lengths are 2.05 Å. There are one shorter (2.69 Å) and two longer (2.74 Å) Pt–Br bond lengths. In the third Pt2- site, Pt2- is bonded to three C2- and three Br1- atoms to form edge-sharing PtC3Br3 octahedra. All Pt–C bond lengths are 2.05 Å. There are a spread of Pt–Br bond distances ranging from 2.70–2.74 Å. There are seven inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pt2- atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pt2- atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pt2- atoms.