Materials Data on KPuCO5 by Materials Project

Abstract

KPu(CO3)O2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form a mixture of face and edge-sharing KO12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.12 Å) K–O bond lengths. Pu5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Pu–O bond lengths are 1.83 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Pu5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.