Materials Data on TaInO4 by Materials Project

Abstract

InTaO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent InO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ta–O bond distances ranging from 1.91–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of In–O bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms.