Materials Data on CrH20N2O6F5 by Materials Project

Abstract

CrN2H20O6F5 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.01 Å. N3- is bonded to four H1+ atoms to form NH4 tetrahedra that share a cornercorner with one FH4 tetrahedra. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.68 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 distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.50 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent H1+ atoms. In the second F1- site, F1- is bonded to four H1+ atoms to form distorted FH4 tetrahedra that share a cornercorner with one NH4 tetrahedra.