Materials Data on TaIn3O7 by Materials Project

Abstract

TaIn3O7 crystallizes in the triclinic P-1 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 InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second 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 InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.55 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.67 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.08–2.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the third O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one In3+ atom. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.