Materials Data on TaGaO4 by Materials Project

Abstract

GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ta–O bond distances ranging from 1.93–2.17 Å. Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ga–O bond distances ranging from 1.92–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.