Materials Data on TaZn2NiO6 by Materials Project

Abstract

TaNiZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ta–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Ni3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Ni3+, and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form corner-sharing OZn2Ni2 tetrahedra.