Materials Data on CdTe(Pb3O5)2 by Materials Project

Abstract

Pb6CdTeO10 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share edges with two equivalent PbO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.51 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.55 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share an edgeedge with one TeO6 octahedra and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.47–2.74 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one PbO6 octahedra and edges with two equivalent CdO6 pentagonal pyramids. There is four shorter (1.97 Å) and two longer (2.01 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, three Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Cd2+ and three Pb2+ atoms to form distorted corner-sharing OCdPb3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, two Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra.