Materials Data on Ta2Bi2O9 by Materials Project

Abstract

Bi2Ta2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.10 Å. Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.71 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Bi4+ atom. 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 equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.