Materials Data on Na2ThF6 by Materials Project

Abstract

Na2ThF6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.53 Å. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FNa2Th2 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Th4+ atom to form a mixture of corner and edge-sharing FNa3Th tetrahedra.