Materials Data on P2H24AuC8I by Materials Project

Abstract

AuC8P2H24I crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four AuC8P2H24 clusters. In each AuC8P2H24 cluster, Au1- is bonded in a rectangular see-saw-like geometry to two equivalent C4- and two equivalent P5+ atoms. Both Au–C bond lengths are 2.12 Å. Both Au–P bond lengths are 2.40 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to one Au1- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one Au1- and three C4- atoms to form distorted corner-sharing PAuC3 tetrahedra. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.