Materials Data on Sn3TePb4O13 by Materials Project

Abstract

Pb4Sn3TeO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. 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 SnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 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 SnO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.40–2.68 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SnO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There is three shorter (1.95 Å) and three longer (1.97 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 4-coordinate geometry to two Pb2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+, one Sn4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+, one Sn4+, and one Te6+ atom.