Materials Data on LaTi6Bi7O24 by Materials Project

Abstract

LaTi6Bi7O24 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. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.62 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.82–2.14 Å. In the third 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 1.78–2.38 Å. In the fourth 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 1.76–2.41 Å. In the fifth 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 1.77–2.35 Å. In the sixth 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 1.79–2.37 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.61 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.70 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.60 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.58 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one La3+, two Ti4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Bi3+ atom.