Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project

(Cr(NH3)6)4(NiH12(O3Cl)2)4(NH4)2(Cl2)7 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional and consists of eight ammonium molecules, fifty-six hydrochloric acid molecules, sixteen Cr(NH3)6 clusters, and one NiH12(O3Cl)2 framework. In each Cr(NH3)6 cluster, Cr is bonded in an octahedral geometry to six equivalent N atoms. All Cr–N bond lengths are 2.10 Å. N is bonded in a distorted trigonal non-coplanar geometry to one Cr and three H atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the NiH12(O3Cl)2 framework, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 2.06 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted trigonal planar geometry to one Ni and two H atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent H atoms.