Materials Data on PuUN2 by Materials Project

Abstract

PuUN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with six 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 (2.45 Å) Pu–N bond lengths. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent PuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) U–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Pu3+ and four equivalent U3+ atoms to form a mixture of corner and edge-sharing NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six equivalent NPu4U2 octahedra and edges with twelve NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.