Materials Data on NaZn2H3(SO4)2 by Materials Project

Abstract

NaZn2H3(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn2H3(SO4)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Zn–O bond distances ranging from 2.08–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.58 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one S4+ atom. In the sixth O2- site, O2- is bonded to one Na1+, two Zn2+, and one S4+ atom to form distorted corner-sharing ONaZn2S trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom.