Materials Data on NpNO5 by Materials Project

Abstract

NpNO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NpNO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.67 Å. In the second Np5+ site, Np5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.78–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.40 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Np5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.