Materials Data on NpP2H2CO8 by Materials Project

Abstract

NpCP2H2O8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Np6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.62 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one P5+ atom.