Materials Data on Ta2Zn3O8 by Materials Project

Abstract

Zn3Ta2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight ZnO4 tetrahedra and edges with two equivalent TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent TaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.98 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent TaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Zn–O bond distances ranging from 1.95–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Zn2+ atom.