Materials Data on CuH12Se(NO)4 by Materials Project
CuN3H9SeO4NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four CuN3H9SeO4 clusters. In each CuN3H9SeO4 cluster, Cu2+ is bonded in a 4-coordinate geometry to three N1- and one O2- atom. There are a spread of Cu–N bond distances ranging from 1.97–2.07 Å. The Cu–O bond length is 2.54 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.