Materials Data on Na2RhW3(SO4)2 by Materials Project

Abstract

WNa2W2Rh(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tungsten molecules and one Na2W2Rh(SO4)2 framework. In the Na2W2Rh(SO4)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. In the second W5+ site, W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. Rh3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rh–O bond distances ranging from 2.24–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one W5+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W5+, and one S2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Rh3+, and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rh3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Rh3+, and one S2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one S2- atom.