Materials Data on ZnH6C2(SO3)2 by Materials Project

Abstract

ZnC2H6(SO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are six 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 (1.00 Å) and one longer (1.65 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one C4+, and one H1+ atom.