Materials Data on TaZn2CuO6 by Materials Project

Abstract

TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. Cu3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form corner-sharing OZn2Cu2 tetrahedra.