The compound described by SrCu2(BO3)2 crystallizes in the tetragonal I-42m space group. Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one B(1) atom. is represented by the CIF file [CIF]
data_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.280
_cell_length_c   7.280
_cell_angle_alpha   102.753
_cell_angle_beta   102.753
_cell_angle_gamma   123.953
_symmetry_Int_Tables_number   1
_cell_volume   282.518
_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
  Sr  Sr0  1  0.500  0.000  0.500  1.0
  Sr  Sr1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.158  0.158  0.771  1.0
  Cu  Cu3  1  0.613  0.842  0.000  1.0
  Cu  Cu4  1  0.842  0.613  0.000  1.0
  Cu  Cu5  1  0.387  0.387  0.229  1.0
  B  B6  1  0.052  0.460  0.000  1.0
  B  B7  1  0.948  0.948  0.408  1.0
  B  B8  1  0.460  0.052  0.000  1.0
  B  B9  1  0.540  0.540  0.592  1.0
  O  O10  1  0.927  0.109  0.525  1.0
  O  O11  1  0.598  0.073  0.182  1.0
  O  O12  1  0.416  0.891  0.818  1.0
  O  O13  1  0.109  0.927  0.525  1.0
  O  O14  1  0.073  0.598  0.182  1.0
  O  O15  1  0.402  0.584  0.475  1.0
  O  O16  1  0.620  0.620  0.803  1.0
  O  O17  1  0.183  0.380  0.000  1.0
  O  O18  1  0.380  0.183  0.000  1.0
  O  O19  1  0.817  0.817  0.197  1.0
  O  O20  1  0.584  0.402  0.475  1.0
  O  O21  1  0.891  0.416  0.818  1.0
[/CIF]
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The compound described by SrCu2(BO3)2 crystallizes in the tetragonal I-42m space group. Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Cu(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one B(1) atom. is represented by the CIF file [CIF]
data_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.280
_cell_length_c   7.280
_cell_angle_alpha   102.753
_cell_angle_beta   102.753
_cell_angle_gamma   123.953
_symmetry_Int_Tables_number   1
_cell_volume   282.518
_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
  Sr  Sr0  1  0.500  0.000  0.500  1.0
  Sr  Sr1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.158  0.158  0.771  1.0
  Cu  Cu3  1  0.613  0.842  0.000  1.0
  Cu  Cu4  1  0.842  0.613  0.000  1.0
  Cu  Cu5  1  0.387  0.387  0.229  1.0
  B  B6  1  0.052  0.460  0.000  1.0
  B  B7  1  0.948  0.948  0.408  1.0
  B  B8  1  0.460  0.052  0.000  1.0
  B  B9  1  0.540  0.540  0.592  1.0
  O  O10  1  0.927  0.109  0.525  1.0
  O  O11  1  0.598  0.073  0.182  1.0
  O  O12  1  0.416  0.891  0.818  1.0
  O  O13  1  0.109  0.927  0.525  1.0
  O  O14  1  0.073  0.598  0.182  1.0
  O  O15  1  0.402  0.584  0.475  1.0
  O  O16  1  0.620  0.620  0.803  1.0
  O  O17  1  0.183  0.380  0.000  1.0
  O  O18  1  0.380  0.183  0.000  1.0
  O  O19  1  0.817  0.817  0.197  1.0
  O  O20  1  0.584  0.402  0.475  1.0
  O  O21  1  0.891  0.416  0.818  1.0
[/CIF]
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