Materials Data on NpPO4F by Materials Project

Abstract

NpPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Np4+ is bonded in a 6-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Np–O bond distances ranging from 2.23–2.65 Å. Both Np–F bond lengths are 2.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np4+ atoms.