Materials Data on Zn2As2PbO10 by Materials Project

Abstract

Zn2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.00–2.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.43 Å) and four longer (2.68 Å) Pb–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn, one Pb, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom.