Materials Data on Zr3TePb4O13 by Materials Project

Abstract

Zr3Pb4TeO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Zr–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent ZrO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.78 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ZrO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.39–2.75 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ZrO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.94 Å) and three longer (1.95 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, two equivalent Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, two equivalent Pb2+, and one Te6+ atom.