Materials Data on TaMnZn2O6 by Materials Project

Abstract

TaMnZn2O6 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Mn–O bond distances ranging from 1.92–2.28 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 2.06–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.71 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 Mn3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+, one Mn3+, and three 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 Mn3+ and two Zn2+ atoms to form corner-sharing OMn2Zn2 tetrahedra.