The material structure described by Sc2Ti2O7 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share corners with four equivalent Ti(1)O5 trigonal bipyramids, edges with three equivalent Sc(1)O6 pentagonal pyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent Sc(1)O6 pentagonal pyramids,  a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with two equivalent Sc(1)O6 pentagonal pyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc(1) and one Ti(1) atom. In the second O site, O(2) is bonded to two equivalent Sc(1) and two equivalent Ti(1) atoms to form edge-sharing OSc2Ti2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.481
_cell_length_b   5.481
_cell_length_c   5.183
_cell_angle_alpha   84.058
_cell_angle_beta   95.942
_cell_angle_gamma   71.053
_symmetry_Int_Tables_number   1
_cell_volume   144.945
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.687  0.687  0.000  1.0
  Sc  Sc1  1  0.313  0.313  0.000  1.0
  Ti  Ti2  1  0.255  0.745  0.395  1.0
  Ti  Ti3  1  0.745  0.255  0.605  1.0
  O  O4  1  0.056  0.599  0.200  1.0
  O  O5  1  0.401  0.944  0.200  1.0
  O  O6  1  0.432  0.568  0.731  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.568  0.432  0.269  1.0
  O  O9  1  0.599  0.056  0.800  1.0
  O  O10  1  0.944  0.401  0.800  1.0
[/CIF]
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The material structure described by Sc2Ti2O7 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share corners with four equivalent Ti(1)O5 trigonal bipyramids, edges with three equivalent Sc(1)O6 pentagonal pyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent Sc(1)O6 pentagonal pyramids,  a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with two equivalent Sc(1)O6 pentagonal pyramids, and  an edgeedge with one Ti(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc(1) and one Ti(1) atom. In the second O site, O(2) is bonded to two equivalent Sc(1) and two equivalent Ti(1) atoms to form edge-sharing OSc2Ti2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.481
_cell_length_b   5.481
_cell_length_c   5.183
_cell_angle_alpha   84.058
_cell_angle_beta   95.942
_cell_angle_gamma   71.053
_symmetry_Int_Tables_number   1
_cell_volume   144.945
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.687  0.687  0.000  1.0
  Sc  Sc1  1  0.313  0.313  0.000  1.0
  Ti  Ti2  1  0.255  0.745  0.395  1.0
  Ti  Ti3  1  0.745  0.255  0.605  1.0
  O  O4  1  0.056  0.599  0.200  1.0
  O  O5  1  0.401  0.944  0.200  1.0
  O  O6  1  0.432  0.568  0.731  1.0
  O  O7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.568  0.432  0.269  1.0
  O  O9  1  0.599  0.056  0.800  1.0
  O  O10  1  0.944  0.401  0.800  1.0
[/CIF]
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