Materials Data on Lu2Ta2O5 by Materials Project
Lu2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.21 Å) and one longer (2.30 Å) Lu–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ta–O bond lengths are 2.11 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent O atoms. All Ta–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Lu and two equivalent Ta atoms to form OLu2Ta2 tetrahedra that share corners with two equivalent OLu2Ta4 octahedra, corners with ten equivalent OLu2Ta2 tetrahedra, and edges with five equivalent OLu2Ta2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second O site, O is bonded to two equivalent Lu and four equivalent Ta atoms to form OLu2Ta4 octahedra that share corners with four equivalent OLu2Ta4 octahedra, corners with eight equivalent OLu2Ta2 tetrahedra, and edges with four equivalent OLu2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.