Materials Data on Na3B by Materials Project
Na3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NaB4 tetrahedra. All Na–B bond lengths are 3.10 Å. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Na–B bond lengths are 3.22 Å. B3- is bonded to twelve Na1+ atoms to form a mixture of distorted face, edge, and corner-sharing BNa12 cuboctahedra.
36 MATERIALS SCIENCE↗