Materials Data on TiNb2Zn(PbO3)4 by Materials Project

Abstract

TiNb2Zn(PbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–O bond distances ranging from 1.81–2.31 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two NbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Zn–O bond distances ranging from 1.99–2.39 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.29 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Zn2+, and three equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and four equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms.