Materials Data on Ta3InO9 by Materials Project

Abstract

Ta3InO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.94–2.28 Å. In3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ and one In3+ atom.