Materials Data on Tb3Fe5O12 by Materials Project

Abstract

Tb3Fe5O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.49 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.48 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded to two Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to two Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Fe3+ atoms.