Materials Data on CuH16PtC4N4O11 by Materials Project

Abstract

Pt(NH3)4CuC4O9(H2O)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four water molecules, two CuC4O9 clusters, and two Pt(NH3)4 clusters. In each CuC4O9 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There is one shorter (1.87 Å) and four longer (1.99 Å) Cu–O bond length. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In each Pt(NH3)4 cluster, Pt2+ is bonded in a square co-planar geometry to four N3- atoms. All Pt–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.