Materials Data on Ti3NbZnBi3O14 by Materials Project

Abstract

Ti3NbZnBi3O14 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with five equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with three equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–O bond lengths are 2.01 Å. Zn2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.90 Å) and six longer (2.69 Å) Zn–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with five equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Nb5+, one Zn2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form corner-sharing OZnBi3 tetrahedra.