Materials Data on BaNpO4 by Materials Project

Abstract

BaNpO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.40 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Np–O bond distances ranging from 1.91–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Np6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Np6+ atoms.