Materials Data on Na2UO3 by Materials Project

Abstract

Na2UO3 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. U4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of U–O bond distances ranging from 1.96–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing ONa3U trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the third O2- site, O2- is bonded to three Na1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing ONa3U trigonal pyramids.