Materials Data on NpP2H9C2NO11 by Materials Project

Abstract

NpC2P2H7O7NO3H2O crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four nitric acid molecules; four water molecules; and one NpC2P2H7O7 sheet oriented in the (1, 0, 0) direction. In the NpC2P2H7O7 sheet, Np6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.80–2.29 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.78 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ 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 bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom.