Materials Data on Ta2Mo2O5 by Materials Project
TaTaMo2O5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one tantalum molecule and one TaMo2O5 sheet oriented in the (0, 0, 1) direction. In the TaMo2O5 sheet, Ta3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing TaO12 cuboctahedra. There are eight shorter (2.31 Å) and four longer (2.44 Å) Ta–O bond lengths. Mo2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta3+ and two equivalent Mo2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Ta3+ atoms.