Materials Data on PrUP2 by Materials Project

Abstract

UPrP2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six P3- atoms to form UP6 octahedra that share corners with six equivalent UP6 octahedra, edges with four equivalent UP6 octahedra, and edges with eight equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.88 Å. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with six equivalent PrP6 octahedra, edges with four equivalent PrP6 octahedra, and edges with eight equivalent UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–P bond lengths are 2.88 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent U3+ and two equivalent Pr3+ atoms to form a mixture of edge and corner-sharing PPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form PPr4U2 octahedra that share corners with six equivalent PPr4U2 octahedra and edges with twelve PPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.