Materials Data on K2PuO4 by Materials Project

Abstract

K2PuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. Pu6+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.17 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Pu6+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent K1+ and one Pu6+ atom.