Materials Data on NbZn(PbO3)2 by Materials Project

Abstract

NbZn(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are three shorter (1.93 Å) and three longer (2.13 Å) Nb–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are three shorter (2.04 Å) and three longer (2.20 Å) Zn–O bond lengths. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.93 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.94 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb4+, one Zn2+, and three Pb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb4+, one Zn2+, and three Pb3+ atoms.