Materials Data on Zn3SbAs2Pb3O14 by Materials Project

Abstract

Zn3Pb3SbAs2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.94 Å) and two longer (2.03 Å) Zn–O bond length. Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.91 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Sb–O bond lengths are 2.00 Å. As+3.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+3.33+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb+3.33+, and one As+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb+3.33+ and one As+3.50+ atom.