Materials Data on NaTa3 by Materials Project

Abstract

NaTa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are a spread of Na–Ta bond distances ranging from 2.90–3.37 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Na and four equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing TaNa4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ta atoms.