Materials Data on Na2(ReS2)3 by Materials Project
Na2(ReS2)3 crystallizes in the monoclinic C2/c 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 2.79–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.33 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 2.90–3.41 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.44 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SNa3Re2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.11 Å.