DOI: 10.17188/1700907
title: Materials Data on LaFe5Bi4O15 by Materials Project

description: LaFe5Bi4O15 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 two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.07 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Fe–O bond distances ranging from 1.84–2.36 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Fe–O bond distances ranging from 1.83–2.35 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 1.80–2.33 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Fe–O bond distances ranging from 1.80–2.35 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of Fe–O bond distances ranging from 1.84–2.37 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Fe–O bond distances ranging from 1.85–2.31 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Fe–O bond distances ranging from 1.88–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Fe–O bond distances ranging from 1.89–2.24 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of Fe–O bond distances ranging from 1.86–2.31 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Fe–O bond distances ranging from 1.86–2.31 Å. There are eight 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 2.23–2.66 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 2.24–2.67 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 2.22–2.70 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 2.22–2.68 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 2.23–2.65 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 2.14–2.82 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 2.14–2.82 Å. In the eighth 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 2.15–2.84 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two Fe3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+, two Fe3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+, two Fe3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two Fe3+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+, two Fe3+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms.