Materials Data on NaNi2H3(SO5)2 by Materials Project

Abstract

NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.16 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 0.99 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 linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom.