Materials Data on TiP2PbO8 by Materials Project

Abstract

PbTiP2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.64–2.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent TiO6 octahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.