The crystal structure described by Ba2Sb2O7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms to form BaO8 hexagonal bipyramids that share corners with two equivalent Ba(1)O8 hexagonal bipyramids, corners with two equivalent Sb(2)O6 octahedra, edges with four equivalent Ba(2)O8 hexagonal bipyramids, edges with two equivalent Sb(2)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and four equivalent O(3) atoms to form distorted BaO8 hexagonal bipyramids that share edges with two equivalent Ba(2)O8 hexagonal bipyramids, edges with four equivalent Ba(1)O8 hexagonal bipyramids, edges with two equivalent Sb(1)O6 octahedra, and edges with four equivalent Sb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, edges with two equivalent Ba(2)O8 hexagonal bipyramids, and edges with four equivalent Ba(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-43°. In the second Sb site, Sb(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form SbO6 octahedra that share corners with two equivalent Ba(1)O8 hexagonal bipyramids, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent Ba(1)O8 hexagonal bipyramids, and edges with four equivalent Ba(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent Ba(2), and one Sb(2) atom. is represented by the CIF file [CIF]
data_Ba2Sb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.774
_cell_length_b   7.774
_cell_length_c   7.774
_cell_angle_alpha   119.849
_cell_angle_beta   117.337
_cell_angle_gamma   92.467
_symmetry_Int_Tables_number   1
_cell_volume   338.777
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Sb  Sb4  1  0.500  0.000  0.000  1.0
  Sb  Sb5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.500  0.500  1.0
  Sb  Sb7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.806  0.182  0.227  1.0
  O  O9  1  0.405  0.250  0.155  1.0
  O  O10  1  0.881  0.588  0.292  1.0
  O  O11  1  0.796  0.088  0.708  1.0
  O  O12  1  0.546  0.318  0.624  1.0
  O  O13  1  0.454  0.078  0.773  1.0
  O  O14  1  0.806  0.578  0.624  1.0
  O  O15  1  0.194  0.422  0.376  1.0
  O  O16  1  0.454  0.682  0.376  1.0
  O  O17  1  0.546  0.922  0.227  1.0
  O  O18  1  0.119  0.412  0.708  1.0
  O  O19  1  0.204  0.912  0.292  1.0
  O  O20  1  0.595  0.750  0.845  1.0
  O  O21  1  0.194  0.818  0.773  1.0
[/CIF]
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The crystal structure described by Ba2Sb2O7 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms to form BaO8 hexagonal bipyramids that share corners with two equivalent Ba(1)O8 hexagonal bipyramids, corners with two equivalent Sb(2)O6 octahedra, edges with four equivalent Ba(2)O8 hexagonal bipyramids, edges with two equivalent Sb(2)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and four equivalent O(3) atoms to form distorted BaO8 hexagonal bipyramids that share edges with two equivalent Ba(2)O8 hexagonal bipyramids, edges with four equivalent Ba(1)O8 hexagonal bipyramids, edges with two equivalent Sb(1)O6 octahedra, and edges with four equivalent Sb(2)O6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, edges with two equivalent Ba(2)O8 hexagonal bipyramids, and edges with four equivalent Ba(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-43°. In the second Sb site, Sb(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form SbO6 octahedra that share corners with two equivalent Ba(1)O8 hexagonal bipyramids, corners with four equivalent Sb(1)O6 octahedra, edges with two equivalent Ba(1)O8 hexagonal bipyramids, and edges with four equivalent Ba(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent Ba(2), and one Sb(2) atom. is represented by the CIF file [CIF]
data_Ba2Sb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.774
_cell_length_b   7.774
_cell_length_c   7.774
_cell_angle_alpha   119.849
_cell_angle_beta   117.337
_cell_angle_gamma   92.467
_symmetry_Int_Tables_number   1
_cell_volume   338.777
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Sb  Sb4  1  0.500  0.000  0.000  1.0
  Sb  Sb5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.500  0.500  1.0
  Sb  Sb7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.806  0.182  0.227  1.0
  O  O9  1  0.405  0.250  0.155  1.0
  O  O10  1  0.881  0.588  0.292  1.0
  O  O11  1  0.796  0.088  0.708  1.0
  O  O12  1  0.546  0.318  0.624  1.0
  O  O13  1  0.454  0.078  0.773  1.0
  O  O14  1  0.806  0.578  0.624  1.0
  O  O15  1  0.194  0.422  0.376  1.0
  O  O16  1  0.454  0.682  0.376  1.0
  O  O17  1  0.546  0.922  0.227  1.0
  O  O18  1  0.119  0.412  0.708  1.0
  O  O19  1  0.204  0.912  0.292  1.0
  O  O20  1  0.595  0.750  0.845  1.0
  O  O21  1  0.194  0.818  0.773  1.0
[/CIF]
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