Materials Data on Gd2TiZnO6 by Materials Project

Abstract

Gd2ZnTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OGd2TiZn trigonal pyramids.