Materials Data on ZnH2(SO4)2 by Materials Project
ZnH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.