Materials Data on Nb3Zn2Bi3O14 by Materials Project

Abstract

Nb3Zn2Bi3O14 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zn–O bond lengths are 2.10 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.92 Å) and six longer (2.72 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, two Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form corner-sharing OZnBi3 tetrahedra.