Materials Data on BaNp(PO4)2 by Materials Project

Abstract

BaNp(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. Np4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 2.31–2.49 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Np4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Np4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Np4+, and one P5+ atom.