Materials Data on Ti8Pb8O23 by Materials Project

Abstract

Ti8Pb8O23 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.46 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the fifth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.42 Å. In the sixth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.79–2.41 Å. In the seventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.80–2.40 Å. In the eighth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.41 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.85 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.85 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.84 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.75+ and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.75+ and four Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti+3.75+ and two Pb2+ atoms.