Materials Data on Na2TiNiO4 by Materials Project

Abstract

Na2TiNiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/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 distorted NaO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.31 Å) and four longer (2.36 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 six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.42 Å) and two longer (2.46 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (1.97 Å) and four longer (2.03 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.11 Å) and two longer (2.13 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Ti4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing ONa3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Ti4+, and one Ni2+ atom to form ONa3Ti2Ni octahedra that share corners with six equivalent ONa3Ti2Ni octahedra and edges with twelve ONa3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.