Materials Data on Na2Ni3O5 by Materials Project

Abstract

Na2Ni3O5 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 six NiO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–O bond distances ranging from 2.25–2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.23–2.42 Å. There are four inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four NaO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five NaO6 octahedra, edges with five NaO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ni–O bond distances ranging from 1.92–2.29 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with four NaO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ni–O bond distances ranging from 1.91–1.94 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 2.13–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four Ni+2.67+ atoms to form ONa2Ni4 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to two Na1+ and four Ni+2.67+ atoms to form ONa2Ni4 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Na1+ and three Ni+2.67+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ni+2.67+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to two Na1+ and four Ni+2.67+ atoms to form a mixture of corner and edge-sharing ONa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.