The material described by Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent Ca(1)O8 hexagonal bipyramids and edges with six equivalent Sb(1)O6 octahedra. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and edges with six equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Sb(1) atoms to form distorted OCa2Sb2 tetrahedra that share corners with two equivalent O(2)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Sb2 tetrahedra,  an edgeedge with one O(2)Ca4 tetrahedra, and edges with four equivalent O(1)Ca2Sb2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Ca(1) atoms to form OCa4 tetrahedra that share corners with four equivalent O(2)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Sb2 tetrahedra, and edges with six equivalent O(1)Ca2Sb2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2Sb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.304
_cell_length_b   7.304
_cell_length_c   7.304
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   275.507
_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
  Ca  Ca0  1  0.500  0.500  1.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  Sb  Sb4  1  0.000  0.000  0.500  1.0
  Sb  Sb5  1  0.000  0.500  1.000  1.0
  Sb  Sb6  1  0.500  0.000  0.000  1.0
  Sb  Sb7  1  0.000  0.000  1.000  1.0
  O  O8  1  0.323  0.927  0.927  1.0
  O  O9  1  0.927  0.323  0.323  1.0
  O  O10  1  0.927  0.323  0.927  1.0
  O  O11  1  0.323  0.927  0.323  1.0
  O  O12  1  0.927  0.927  0.323  1.0
  O  O13  1  0.323  0.323  0.927  1.0
  O  O14  1  0.677  0.073  0.073  1.0
  O  O15  1  0.073  0.677  0.677  1.0
  O  O16  1  0.073  0.677  0.073  1.0
  O  O17  1  0.677  0.073  0.677  1.0
  O  O18  1  0.073  0.073  0.677  1.0
  O  O19  1  0.677  0.677  0.073  1.0
  O  O20  1  0.375  0.375  0.375  1.0
  O  O21  1  0.625  0.625  0.625  1.0
[/CIF]
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The material described by Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent Ca(1)O8 hexagonal bipyramids and edges with six equivalent Sb(1)O6 octahedra. Sb(1) is bonded to six equivalent O(1) atoms to form SbO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra and edges with six equivalent Ca(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Sb(1) atoms to form distorted OCa2Sb2 tetrahedra that share corners with two equivalent O(2)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Sb2 tetrahedra,  an edgeedge with one O(2)Ca4 tetrahedra, and edges with four equivalent O(1)Ca2Sb2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Ca(1) atoms to form OCa4 tetrahedra that share corners with four equivalent O(2)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Sb2 tetrahedra, and edges with six equivalent O(1)Ca2Sb2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2Sb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.304
_cell_length_b   7.304
_cell_length_c   7.304
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   275.507
_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
  Ca  Ca0  1  0.500  0.500  1.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  Sb  Sb4  1  0.000  0.000  0.500  1.0
  Sb  Sb5  1  0.000  0.500  1.000  1.0
  Sb  Sb6  1  0.500  0.000  0.000  1.0
  Sb  Sb7  1  0.000  0.000  1.000  1.0
  O  O8  1  0.323  0.927  0.927  1.0
  O  O9  1  0.927  0.323  0.323  1.0
  O  O10  1  0.927  0.323  0.927  1.0
  O  O11  1  0.323  0.927  0.323  1.0
  O  O12  1  0.927  0.927  0.323  1.0
  O  O13  1  0.323  0.323  0.927  1.0
  O  O14  1  0.677  0.073  0.073  1.0
  O  O15  1  0.073  0.677  0.677  1.0
  O  O16  1  0.073  0.677  0.073  1.0
  O  O17  1  0.677  0.073  0.677  1.0
  O  O18  1  0.073  0.073  0.677  1.0
  O  O19  1  0.677  0.677  0.073  1.0
  O  O20  1  0.375  0.375  0.375  1.0
  O  O21  1  0.625  0.625  0.625  1.0
[/CIF]
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