Materials Data on Na2FeH4C5(N2O)3 by Materials Project

Abstract

Na2FeC5H4(N2O)3 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two Na2FeC5H4(N2O)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.56 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. Fe2+ is bonded in a distorted single-bond geometry to three C+3.20+ and one N3- atom. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–C bond length. The Fe–N bond length is 1.66 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+3.20+ atom. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.