Materials Data on Na2(ReSe2)3 by Materials Project

Abstract

Na2(ReSe2)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 Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.94–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.08–3.47 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.57 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Na1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Na1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Na1+ and one Re+3.33+ atom. In the sixth Se2- site, Se2- is bonded to three Na1+ and two Re+3.33+ atoms to form distorted edge-sharing SeNa3Re2 trigonal bipyramids.