Materials Data on Ti10Bi(Pb3O10)3 by Materials Project

Abstract

Ti10Bi(Pb3O10)3 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.50 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.49 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.51 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.50 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.50 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.50 Å. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. There are nine inequivalent Pb2+ sites. In the first 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 2.51–2.85 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 2.50–2.85 Å. In the third 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 2.52–2.87 Å. In the fourth 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 2.51–2.84 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 2.52–2.87 Å. In the sixth 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 2.51–2.84 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 2.52–2.87 Å. In the eighth 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 2.52–2.83 Å. In the ninth 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 2.51–2.87 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.85 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.90+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom.