The crystal structure described by Yb2Ti2O7 crystallizes in the cubic Fd-3m space group. Yb(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted YbO8 hexagonal bipyramids that share edges with six equivalent Yb(1)O8 hexagonal bipyramids and edges with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with six equivalent Yb(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Yb(1) atoms to form corner-sharing OYb4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Yb2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.209
_cell_length_b   7.209
_cell_length_c   7.209
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   264.895
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.625  0.125  0.125  1.0
  Yb  Yb1  1  0.125  0.625  0.125  1.0
  Yb  Yb2  1  0.125  0.125  0.625  1.0
  Yb  Yb3  1  0.125  0.125  0.125  1.0
  Ti  Ti4  1  0.125  0.625  0.625  1.0
  Ti  Ti5  1  0.625  0.125  0.625  1.0
  Ti  Ti6  1  0.625  0.625  0.125  1.0
  Ti  Ti7  1  0.625  0.625  0.625  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.700  0.700  0.300  1.0
  O  O11  1  0.300  0.300  0.700  1.0
  O  O12  1  0.700  0.300  0.700  1.0
  O  O13  1  0.300  0.700  0.300  1.0
  O  O14  1  0.300  0.700  0.700  1.0
  O  O15  1  0.700  0.300  0.300  1.0
  O  O16  1  0.550  0.550  0.950  1.0
  O  O17  1  0.950  0.950  0.550  1.0
  O  O18  1  0.550  0.950  0.550  1.0
  O  O19  1  0.950  0.550  0.950  1.0
  O  O20  1  0.950  0.550  0.550  1.0
  O  O21  1  0.550  0.950  0.950  1.0
[/CIF]
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The crystal structure described by Yb2Ti2O7 crystallizes in the cubic Fd-3m space group. Yb(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted YbO8 hexagonal bipyramids that share edges with six equivalent Yb(1)O8 hexagonal bipyramids and edges with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with six equivalent Yb(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Yb(1) atoms to form corner-sharing OYb4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Yb2Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.209
_cell_length_b   7.209
_cell_length_c   7.209
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   264.895
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.625  0.125  0.125  1.0
  Yb  Yb1  1  0.125  0.625  0.125  1.0
  Yb  Yb2  1  0.125  0.125  0.625  1.0
  Yb  Yb3  1  0.125  0.125  0.125  1.0
  Ti  Ti4  1  0.125  0.625  0.625  1.0
  Ti  Ti5  1  0.625  0.125  0.625  1.0
  Ti  Ti6  1  0.625  0.625  0.125  1.0
  Ti  Ti7  1  0.625  0.625  0.625  1.0
  O  O8  1  0.250  0.250  0.250  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.700  0.700  0.300  1.0
  O  O11  1  0.300  0.300  0.700  1.0
  O  O12  1  0.700  0.300  0.700  1.0
  O  O13  1  0.300  0.700  0.300  1.0
  O  O14  1  0.300  0.700  0.700  1.0
  O  O15  1  0.700  0.300  0.300  1.0
  O  O16  1  0.550  0.550  0.950  1.0
  O  O17  1  0.950  0.950  0.550  1.0
  O  O18  1  0.550  0.950  0.550  1.0
  O  O19  1  0.950  0.550  0.950  1.0
  O  O20  1  0.950  0.550  0.550  1.0
  O  O21  1  0.550  0.950  0.950  1.0
[/CIF]
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