Materials Data on Ta3Zn2Bi3O14 by Materials Project

Ta3Zn2Bi3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.89 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OZnBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Zn2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom.