The crystal structure described by SrCu2(BO3)2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fourth Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fifth Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the third B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the fourth B site, 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 Sr(1,1); 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 Cu(1,1) and one B(1) atom. is represented by the CIF card [CIF]
data_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.291
_cell_length_b   7.291
_cell_length_c   7.291
_cell_angle_alpha   102.770
_cell_angle_beta   102.770
_cell_angle_gamma   123.912
_symmetry_Int_Tables_number   1
_cell_volume   283.902
_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  0.250  0.250  0.000  1.0
  Sr  Sr1  1  0.750  0.750  0.000  1.0
  Cu  Cu2  1  0.617  0.117  0.734  1.0
  Cu  Cu3  1  0.383  0.883  0.266  1.0
  Cu  Cu4  1  0.883  0.617  0.500  1.0
  Cu  Cu5  1  0.117  0.383  0.500  1.0
  B  B6  1  0.798  0.298  0.097  1.0
  B  B7  1  0.702  0.798  0.500  1.0
  B  B8  1  0.298  0.202  0.500  1.0
  B  B9  1  0.202  0.702  0.903  1.0
  O  O10  1  0.351  0.669  0.020  1.0
  O  O11  1  0.851  0.831  0.682  1.0
  O  O12  1  0.595  0.905  0.500  1.0
  O  O13  1  0.669  0.649  0.318  1.0
  O  O14  1  0.095  0.595  0.690  1.0
  O  O15  1  0.831  0.149  0.980  1.0
  O  O16  1  0.149  0.169  0.318  1.0
  O  O17  1  0.331  0.351  0.682  1.0
  O  O18  1  0.649  0.331  0.980  1.0
  O  O19  1  0.169  0.851  0.020  1.0
  O  O20  1  0.905  0.405  0.310  1.0
  O  O21  1  0.405  0.095  0.500  1.0
[/CIF]
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The crystal structure described by SrCu2(BO3)2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the second Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fourth Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the fifth Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the third B site, B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the fourth B site, 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 Sr(1,1); 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 Cu(1,1) and one B(1) atom. is represented by the CIF card [CIF]
data_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.291
_cell_length_b   7.291
_cell_length_c   7.291
_cell_angle_alpha   102.770
_cell_angle_beta   102.770
_cell_angle_gamma   123.912
_symmetry_Int_Tables_number   1
_cell_volume   283.902
_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  0.250  0.250  0.000  1.0
  Sr  Sr1  1  0.750  0.750  0.000  1.0
  Cu  Cu2  1  0.617  0.117  0.734  1.0
  Cu  Cu3  1  0.383  0.883  0.266  1.0
  Cu  Cu4  1  0.883  0.617  0.500  1.0
  Cu  Cu5  1  0.117  0.383  0.500  1.0
  B  B6  1  0.798  0.298  0.097  1.0
  B  B7  1  0.702  0.798  0.500  1.0
  B  B8  1  0.298  0.202  0.500  1.0
  B  B9  1  0.202  0.702  0.903  1.0
  O  O10  1  0.351  0.669  0.020  1.0
  O  O11  1  0.851  0.831  0.682  1.0
  O  O12  1  0.595  0.905  0.500  1.0
  O  O13  1  0.669  0.649  0.318  1.0
  O  O14  1  0.095  0.595  0.690  1.0
  O  O15  1  0.831  0.149  0.980  1.0
  O  O16  1  0.149  0.169  0.318  1.0
  O  O17  1  0.331  0.351  0.682  1.0
  O  O18  1  0.649  0.331  0.980  1.0
  O  O19  1  0.169  0.851  0.020  1.0
  O  O20  1  0.905  0.405  0.310  1.0
  O  O21  1  0.405  0.095  0.500  1.0
[/CIF]
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