Materials Data on Zr3Ti2(PbO3)5 by Materials Project

Abstract

Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.48 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.48 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.21 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to three O2- atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms.