Materials Data on NiH12(C2O5)2 by Materials Project

Abstract

Ni(HO)4(C2O)2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3-butadiyne-1,4-diol molecules; eight water molecules; and two Ni(HO)4 clusters. In each Ni(HO)4 cluster, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.69 Å) and two longer (1.95 Å) Ni–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.