Materials Data on CoH12PdC4(NO3)4 by Materials Project

Abstract

Co(CO3)4PdN4H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two PdN4H12 clusters and one Co(CO3)4 framework. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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 Co(CO3)4 framework, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent OO4 tetrahedra. There is two shorter (1.75 Å) and four longer (1.95 Å) Co–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.78 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Co4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.85 Å. In the fourth O2- site, O2- is bonded to four O2- atoms to form OO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one OO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.