Materials Data on Mn2NbC8(NO)8 by Materials Project

Abstract

Nb(MnC4(N2O)2)2(O2)2 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four niobium molecules; and eight MnC4(N2O)2 clusters. In each MnC4(N2O)2 cluster, Mn2+ is bonded in an octahedral geometry to four N3- and two O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–N bond lengths. There is one shorter (1.65 Å) and one longer (1.68 Å) Mn–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.