Materials Data on Na3B5S9 by Materials Project
Na3B5S9 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–3.31 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.45 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.82–3.36 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.95 Å) B–S bond length. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is one shorter (1.92 Å) and three longer (1.95 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.90–1.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and three B3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent B3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two Na1+ and two B3+ atoms.