Materials Data on Na3Ni2SbO6 by Materials Project

Abstract

Na3Ni2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are four shorter (2.37 Å) and two longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.13 Å) and four longer (2.14 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two equivalent Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Ni2+, and one Sb5+ atom to form a mixture of corner and edge-sharing ONa3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–4°.