Materials Data on MgTa2Zn2O8 by Materials Project

Abstract

MgTa2Zn2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ta–O bond distances ranging from 1.85–2.27 Å. Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids.