DOI: 10.17188/1666498
title: Materials Data on MnFe4(BiO3)5 by Materials Project

description: MnFe4(BiO3)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 two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Mn–O bond distances ranging from 1.86–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Mn–O bond distances ranging from 1.82–2.22 Å. There are eight 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 23–34°. There are a spread of Fe–O bond distances ranging from 1.86–2.30 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 24–34°. There are a spread of Fe–O bond distances ranging from 1.86–2.28 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 24–34°. There are a spread of Fe–O bond distances ranging from 1.86–2.29 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Fe–O bond distances ranging from 1.83–2.33 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 24–34°. There are a spread of Fe–O bond distances ranging from 1.83–2.33 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 24–34°. There are a spread of Fe–O bond distances ranging from 1.83–2.33 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Fe–O bond distances ranging from 1.83–2.36 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Fe–O bond distances ranging from 1.92–2.47 Å. There are ten 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 2.24–2.79 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 2.12–2.78 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 2.12–2.77 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 2.11–2.76 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 2.10–2.79 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 2.24–2.68 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 2.24–2.69 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 2.21–2.65 Å. In the ninth 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 2.21–2.70 Å. In the tenth 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 2.22–2.69 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. 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 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to one Mn3+, one Fe3+, and two Bi3+ atoms to form distorted corner-sharing OMnFeBi2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Mn3+, one Fe3+, and two Bi3+ atoms to form distorted corner-sharing OMnFeBi2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms.