Materials Data on TaZn2CoO6 by Materials Project

Abstract

TaCoZn2O6 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–O bond distances ranging from 1.91–2.03 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 2.01–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Co3+, and three Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Co3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted OTa2Zn2 trigonal pyramids that share corners with two equivalent OZn2Co2 tetrahedra and corners with two equivalent OTa2Zn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form distorted OZn2Co2 tetrahedra that share corners with two equivalent OZn2Co2 tetrahedra and corners with two equivalent OTa2Zn2 trigonal pyramids.