Materials Data on Na2Pd(S4O13)2 by Materials Project

Abstract

Na2Pd(S4O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.76 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.63 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.