Materials Data on CrH4C4NO10 by Materials Project

Abstract

CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.