Materials Data on Ta2PbO6 by Materials Project

Abstract

PbTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Pb2+ atom.