Materials Data on Na6H2Pd(S2O7)2 by Materials Project
Pd(Na3HS2O7)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of eight palladium molecules and one Na3HS2O7 framework. In the Na3HS2O7 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the third 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 2.32–2.53 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.