Materials Data on NiH20Se2(NO7)2 by Materials Project

Abstract

NiH6(SeO6)2(H2)3(NH3OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen molecules, four water nitrogen molecules, and two NiH6(SeO6)2 clusters. In each NiH6(SeO6)2 cluster, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.01 Å) Ni–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom.