DOE OSTI2020
Y3Fe4GaO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and corners with four FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent 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 third 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 fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–O bond lengths are 1.90 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra.