Materials Data on NdMnFeBiO6 by Materials Project

NdMnFeBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nd3+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing ONd2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one Bi3+ atom.