Materials Data on Na3UF7 by Materials Project

Abstract

Na3UF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.77 Å. U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of U–F bond distances ranging from 2.20–2.32 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FNa3U trigonal pyramids. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra.