Materials Data on Tb2Mo2O7 by Materials Project
Tb2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.50 Å) Tb–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mo–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six equivalent OTb2Mo2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Mo4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Mo2 tetrahedra.