Materials Data on Zr2H16SN3(O2F3)3 by Materials Project
Zr2H4S(O2F3)3(NH4)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of twelve ammonium molecules and one Zr2H4S(O2F3)3 sheet oriented in the (0, 0, 1) direction. In the Zr2H4S(O2F3)3 sheet, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.27 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.