The material structure described by Tb2Ti2O7 crystallizes in the tetragonal P4_12_12 space group. Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent Ti(1)O4 tetrahedra, edges with five equivalent Tb(1)O7 pentagonal bipyramids, and  an edgeedge with one Ti(1)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form TiO4 tetrahedra that share corners with five equivalent Tb(1)O7 pentagonal bipyramids,  a cornercorner with one Ti(1)O4 tetrahedra, and  an edgeedge with one Tb(1)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Tb(1) and one Ti(1) atom. In the second O site, O(2) is bonded to three equivalent Tb(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing OTb3Ti trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Tb(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Tb2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.013
_cell_length_b   7.013
_cell_length_c   12.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.261
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.630  0.140  0.136  1.0
  Tb  Tb1  1  0.640  0.870  0.886  1.0
  Tb  Tb2  1  0.860  0.370  0.364  1.0
  Tb  Tb3  1  0.870  0.640  0.114  1.0
  Tb  Tb4  1  0.130  0.360  0.614  1.0
  Tb  Tb5  1  0.140  0.630  0.864  1.0
  Tb  Tb6  1  0.360  0.130  0.386  1.0
  Tb  Tb7  1  0.370  0.860  0.636  1.0
  Ti  Ti8  1  0.600  0.352  0.613  1.0
  Ti  Ti9  1  0.648  0.400  0.887  1.0
  Ti  Ti10  1  0.852  0.900  0.363  1.0
  Ti  Ti11  1  0.900  0.852  0.637  1.0
  Ti  Ti12  1  0.100  0.148  0.137  1.0
  Ti  Ti13  1  0.148  0.100  0.863  1.0
  Ti  Ti14  1  0.352  0.600  0.387  1.0
  Ti  Ti15  1  0.400  0.648  0.113  1.0
  O  O16  1  0.542  0.425  0.387  1.0
  O  O17  1  0.574  0.834  0.071  1.0
  O  O18  1  0.575  0.458  0.113  1.0
  O  O19  1  0.637  0.170  0.957  1.0
  O  O20  1  0.666  0.074  0.321  1.0
  O  O21  1  0.670  0.863  0.707  1.0
  O  O22  1  0.678  0.322  0.750  1.0
  O  O23  1  0.822  0.822  0.500  1.0
  O  O24  1  0.830  0.363  0.543  1.0
  O  O25  1  0.834  0.574  0.929  1.0
  O  O26  1  0.863  0.670  0.293  1.0
  O  O27  1  0.925  0.958  0.137  1.0
  O  O28  1  0.926  0.334  0.179  1.0
  O  O29  1  0.958  0.925  0.863  1.0
  O  O30  1  0.042  0.075  0.363  1.0
  O  O31  1  0.074  0.666  0.679  1.0
  O  O32  1  0.075  0.042  0.637  1.0
  O  O33  1  0.137  0.330  0.793  1.0
  O  O34  1  0.166  0.426  0.429  1.0
  O  O35  1  0.170  0.637  0.043  1.0
  O  O36  1  0.178  0.178  0.000  1.0
  O  O37  1  0.322  0.678  0.250  1.0
  O  O38  1  0.330  0.137  0.207  1.0
  O  O39  1  0.334  0.926  0.821  1.0
  O  O40  1  0.363  0.830  0.457  1.0
  O  O41  1  0.425  0.542  0.613  1.0
  O  O42  1  0.426  0.166  0.571  1.0
  O  O43  1  0.458  0.575  0.887  1.0
[/CIF]
.
The material structure described by Tb2Ti2O7 crystallizes in the tetragonal P4_12_12 space group. Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent Ti(1)O4 tetrahedra, edges with five equivalent Tb(1)O7 pentagonal bipyramids, and  an edgeedge with one Ti(1)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form TiO4 tetrahedra that share corners with five equivalent Tb(1)O7 pentagonal bipyramids,  a cornercorner with one Ti(1)O4 tetrahedra, and  an edgeedge with one Tb(1)O7 pentagonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Tb(1) and one Ti(1) atom. In the second O site, O(2) is bonded to three equivalent Tb(1) and one Ti(1) atom to form a mixture of distorted edge and corner-sharing OTb3Ti trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Tb(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Tb2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.013
_cell_length_b   7.013
_cell_length_c   12.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   626.261
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.630  0.140  0.136  1.0
  Tb  Tb1  1  0.640  0.870  0.886  1.0
  Tb  Tb2  1  0.860  0.370  0.364  1.0
  Tb  Tb3  1  0.870  0.640  0.114  1.0
  Tb  Tb4  1  0.130  0.360  0.614  1.0
  Tb  Tb5  1  0.140  0.630  0.864  1.0
  Tb  Tb6  1  0.360  0.130  0.386  1.0
  Tb  Tb7  1  0.370  0.860  0.636  1.0
  Ti  Ti8  1  0.600  0.352  0.613  1.0
  Ti  Ti9  1  0.648  0.400  0.887  1.0
  Ti  Ti10  1  0.852  0.900  0.363  1.0
  Ti  Ti11  1  0.900  0.852  0.637  1.0
  Ti  Ti12  1  0.100  0.148  0.137  1.0
  Ti  Ti13  1  0.148  0.100  0.863  1.0
  Ti  Ti14  1  0.352  0.600  0.387  1.0
  Ti  Ti15  1  0.400  0.648  0.113  1.0
  O  O16  1  0.542  0.425  0.387  1.0
  O  O17  1  0.574  0.834  0.071  1.0
  O  O18  1  0.575  0.458  0.113  1.0
  O  O19  1  0.637  0.170  0.957  1.0
  O  O20  1  0.666  0.074  0.321  1.0
  O  O21  1  0.670  0.863  0.707  1.0
  O  O22  1  0.678  0.322  0.750  1.0
  O  O23  1  0.822  0.822  0.500  1.0
  O  O24  1  0.830  0.363  0.543  1.0
  O  O25  1  0.834  0.574  0.929  1.0
  O  O26  1  0.863  0.670  0.293  1.0
  O  O27  1  0.925  0.958  0.137  1.0
  O  O28  1  0.926  0.334  0.179  1.0
  O  O29  1  0.958  0.925  0.863  1.0
  O  O30  1  0.042  0.075  0.363  1.0
  O  O31  1  0.074  0.666  0.679  1.0
  O  O32  1  0.075  0.042  0.637  1.0
  O  O33  1  0.137  0.330  0.793  1.0
  O  O34  1  0.166  0.426  0.429  1.0
  O  O35  1  0.170  0.637  0.043  1.0
  O  O36  1  0.178  0.178  0.000  1.0
  O  O37  1  0.322  0.678  0.250  1.0
  O  O38  1  0.330  0.137  0.207  1.0
  O  O39  1  0.334  0.926  0.821  1.0
  O  O40  1  0.363  0.830  0.457  1.0
  O  O41  1  0.425  0.542  0.613  1.0
  O  O42  1  0.426  0.166  0.571  1.0
  O  O43  1  0.458  0.575  0.887  1.0
[/CIF]
.