Materials Data on TaZn2BiO6 by Materials Project

Abstract

TaZn2BiO6 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, corners with four equivalent BiO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ta–O bond distances ranging from 1.96–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent BiO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 57–79°. There are three shorter (2.02 Å) and one longer (2.14 Å) Zn–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 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 Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Zn2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OZn2Bi2 tetrahedra.