Materials Data on BaNpPH2O7 by Materials Project

Abstract

BaNpPH2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra, edges with two equivalent NpO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.88–2.57 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Np5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Np5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Np5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom.