Materials Data on PuU4N5 by Materials Project

Abstract

PuU4N5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four equivalent PuN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.46 Å) Pu–N bond lengths. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six UN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight UN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–N bond distances ranging from 2.42–2.45 Å. In the second U3+ site, U3+ is bonded to six N3- atoms to form UN6 octahedra that share a cornercorner with one PuN6 octahedra, corners with five UN6 octahedra, and edges with twelve UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–N bond distances ranging from 2.42–2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six U3+ atoms to form a mixture of edge and corner-sharing NU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to one Pu3+ and five U3+ atoms to form a mixture of edge and corner-sharing NPuU5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six NU6 octahedra and edges with twelve NPuU5 octahedra. The corner-sharing octahedral tilt angles are 0°.