Materials Data on NaTh3F13 by Materials Project

Abstract

NaTh3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to four F1- atoms to form distorted corner-sharing NaF4 trigonal pyramids. There are one shorter (2.02 Å) and three longer (2.56 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.64 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Th4+ atoms.