Materials Data on LaMnFe3(BiO4)3 by Materials Project
LaMnFe3(BiO4)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.84 Å. 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 26–31°. There are a spread of Mn–O bond distances ranging from 1.98–2.23 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form 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 27–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form 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 26–31°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.87 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mn3+, one Fe3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Mn3+, one Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Mn3+, one Fe3+, and one Bi3+ atom.