NaTbTi4O12 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Tb(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Tb(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form TbO12 cuboctahedra that share corners with four equivalent Tb(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent Tb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Tb(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Tb(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Na(1) and two equivalent Ti(1) atoms.
NaTbTi4O12 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent Tb(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Na(1)-O(3) bond lengths are 2.71 Å. All Na(1)-O(1) bond lengths are 2.92 Å. Tb(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form TbO12 cuboctahedra that share corners with four equivalent Tb(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Tb(1)-O(2) bond lengths are 2.71 Å. All Tb(1)-O(1) bond lengths are 2.56 Å. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Na(1)O12 cuboctahedra, and faces with two equivalent Tb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. The Ti(1)-O(2) bond length is 2.04 Å. The Ti(1)-O(3) bond length is 1.87 Å. All Ti(1)-O(1) bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Tb(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Tb(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Na(1) and two equivalent Ti(1) atoms.