Materials Data on Mn2CuH12(NO2)4 by Materials Project

Abstract

Mn2CuN2H6O5(NH2O)2H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, two water molecules, and two Mn2CuN2H6O5 clusters. In each Mn2CuN2H6O5 cluster, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a 3-coordinate geometry to two equivalent N3-, two equivalent H1+, and one O2- atom. Both Mn–N bond lengths are 1.84 Å. Both Mn–H bond lengths are 1.84 Å. The Mn–O bond length is 1.63 Å. In the second Mn7+ site, Mn7+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (2.04 Å) Mn–O bond length. Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Cu–O bond length. N3- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one O2- atom. The N–H bond length is 1.04 Å. The N–O bond length is 1.33 Å. There are three 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 0.99 Å. 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 2-coordinate geometry to one Mn7+ and one H1+ atom. The H–H bond length is 0.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one Cu2+ atom.