The crystal structure described by SrCu2(BO3)2 crystallizes in the tetragonal I4cm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the second Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the third Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are four 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. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the third B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the fourth B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two Cu(1,1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two Sr(1,1); one Cu(1); and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.287
_cell_length_c   7.287
_cell_angle_alpha   102.718
_cell_angle_beta   102.718
_cell_angle_gamma   124.034
_symmetry_Int_Tables_number   1
_cell_volume   283.150
_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  0.502  0.502  0.000  1.0
  Sr  Sr1  1  0.002  0.002  0.000  1.0
  Cu  Cu2  1  0.363  0.863  0.732  1.0
  Cu  Cu3  1  0.132  0.632  0.268  1.0
  Cu  Cu4  1  0.863  0.132  0.500  1.0
  Cu  Cu5  1  0.632  0.363  0.500  1.0
  B  B6  1  0.546  0.046  0.096  1.0
  B  B7  1  0.951  0.451  0.904  1.0
  B  B8  1  0.046  0.951  0.500  1.0
  B  B9  1  0.451  0.546  0.500  1.0
  O  O10  1  0.336  0.644  0.500  1.0
  O  O11  1  0.144  0.836  0.500  1.0
  O  O12  1  0.836  0.336  0.693  1.0
  O  O13  1  0.644  0.144  0.307  1.0
  O  O14  1  0.400  0.082  0.978  1.0
  O  O15  1  0.104  0.422  0.022  1.0
  O  O16  1  0.900  0.922  0.318  1.0
  O  O17  1  0.604  0.582  0.682  1.0
  O  O18  1  0.422  0.400  0.318  1.0
  O  O19  1  0.082  0.104  0.682  1.0
  O  O20  1  0.582  0.900  0.978  1.0
  O  O21  1  0.922  0.604  0.022  1.0
[/CIF]
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The crystal structure described by SrCu2(BO3)2 crystallizes in the tetragonal I4cm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the second Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the third Sr site, Sr(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are four 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. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the second B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the third B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the fourth B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two Cu(1,1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two Sr(1,1); one Cu(1); and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.287
_cell_length_c   7.287
_cell_angle_alpha   102.718
_cell_angle_beta   102.718
_cell_angle_gamma   124.034
_symmetry_Int_Tables_number   1
_cell_volume   283.150
_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  0.502  0.502  0.000  1.0
  Sr  Sr1  1  0.002  0.002  0.000  1.0
  Cu  Cu2  1  0.363  0.863  0.732  1.0
  Cu  Cu3  1  0.132  0.632  0.268  1.0
  Cu  Cu4  1  0.863  0.132  0.500  1.0
  Cu  Cu5  1  0.632  0.363  0.500  1.0
  B  B6  1  0.546  0.046  0.096  1.0
  B  B7  1  0.951  0.451  0.904  1.0
  B  B8  1  0.046  0.951  0.500  1.0
  B  B9  1  0.451  0.546  0.500  1.0
  O  O10  1  0.336  0.644  0.500  1.0
  O  O11  1  0.144  0.836  0.500  1.0
  O  O12  1  0.836  0.336  0.693  1.0
  O  O13  1  0.644  0.144  0.307  1.0
  O  O14  1  0.400  0.082  0.978  1.0
  O  O15  1  0.104  0.422  0.022  1.0
  O  O16  1  0.900  0.922  0.318  1.0
  O  O17  1  0.604  0.582  0.682  1.0
  O  O18  1  0.422  0.400  0.318  1.0
  O  O19  1  0.082  0.104  0.682  1.0
  O  O20  1  0.582  0.900  0.978  1.0
  O  O21  1  0.922  0.604  0.022  1.0
[/CIF]
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