Materials Data on NaNi2Mo2H3O10 by Materials Project

Abstract

NaMo2Ni2H3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are two 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are five 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 in a distorted trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom.