Materials Data on Ta2Zn4O9 by Materials Project

Abstract

Zn4Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.20 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded to two Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form distorted corner-sharing OTaZn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form distorted corner-sharing OTaZn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom.