Materials Data on NaNi2H3(SO5)2 by Materials Project

NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one NaNi2H3(SO5)2 sheet oriented in the (2, 0, 1) direction. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Na–O bond lengths. Ni2+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.19 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom.