Materials Data on Nd2H22C10(N2O7)3 by Materials Project

Abstract

(NdC4H2O9)2(CN3H6)2(H2O)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight guanidinium molecules, twelve water molecules, and one NdC4H2O9 framework. In the NdC4H2O9 framework, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.60 Å. There are four inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.20+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.20+ atom.