Materials Data on TiPb15O17 by Materials Project

Abstract

TiPb15O17 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one TiPb15O17 sheet oriented in the (0, 1, 0) direction. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.71–2.13 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.36 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share corners with four OPb4 tetrahedra and edges with four OTiPb3 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Pb2+ atoms to form distorted OTi2Pb2 tetrahedra that share corners with four OPb4 tetrahedra and edges with four equivalent OTiPb3 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share corners with four OTiPb3 tetrahedra and edges with four OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. The O–Pb bond length is 2.34 Å. In the seventh O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ti4+ and three Pb2+ atoms to form distorted OTiPb3 tetrahedra that share corners with four OTiPb3 tetrahedra and edges with four OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth O2- site, O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.