Materials Data on TaInBi2O7 by Materials Project

Abstract

Bi2InTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.18 Å) and four longer (2.23 Å) In–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi4 tetrahedra and an edgeedge with one OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OIn2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one In3+, and two Bi3+ atoms.