Materials Data on Na2TeHSO5F3 by Materials Project

Abstract

Na2HTeSO5F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.74 Å. There are one shorter (2.36 Å) and one longer (2.56 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. There are a spread of Na–F bond distances ranging from 2.45–2.79 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.92 Å) and one longer (2.42 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.96–2.05 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.55 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+, one Te4+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Te4+ atom.