Materials Data on TaIn3O7 by Materials Project

Abstract

TaIn3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.28–2.35 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form distorted OTaIn3 tetrahedra that share corners with four equivalent OIn4 tetrahedra and edges with four OTaIn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of corner and edge-sharing OIn4 tetrahedra.