Materials Data on ZnAsHPbO5 by Materials Project

Abstract

ZnPbAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.48 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.78 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom.