DOI: 10.17188/1675509
title: Materials Data on Zr4Ti(PbO3)5 by Materials Project

description: Zr4Ti(PbO3)5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Zr–O bond distances ranging from 1.88–2.39 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 1.89–2.39 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 1.89–2.39 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 1.89–2.51 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Zr–O bond distances ranging from 1.88–2.51 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 1.88–2.41 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 1.87–2.41 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 1.88–2.42 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ti–O bond distances ranging from 1.75–2.40 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Ti–O bond distances ranging from 1.74–2.37 Å. There are ten 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 2.31–3.16 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 2.35–3.21 Å. In the third 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 2.33–3.23 Å. In the fourth 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 2.33–3.23 Å. 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 2.28–3.20 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.82 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.82 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.86 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.