Materials Data on NpH28C12(N2O3)6 by Materials Project

Abstract

Np(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Np(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Np(CO2)8 ribbon, Np4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Np–O bond distances ranging from 2.40–2.61 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.