Materials Data on K3NaUC3O11 by Materials Project

Abstract

K3NaUC3O11 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.33 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids. There are two shorter (2.32 Å) and three longer (2.48 Å) Na–O bond lengths. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Na1+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one C4+ atom.