Materials Data on TiCu2NiO4 by Materials Project

Abstract

TiNiCu2O4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are two shorter (2.07 Å) and four longer (2.09 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Cu–O bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.34 Å) and four longer (2.35 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Ni2+, and three Cu1+ atoms to form a mixture of edge and corner-sharing OTiCu3Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Ni2+, and three Cu1+ atoms to form OTi2Cu3Ni octahedra that share corners with six equivalent OTi2Cu3Ni octahedra and edges with twelve OTiCu3Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.