Materials Data on NaNdH2S2O9 by Materials Project

Abstract

NaNdH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.92 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom.