The material described by SrCu2Se2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent Cl(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one Cl(2) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one Cl(1), and one Cl(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(5) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Se(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Cu(1), and one Se(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), one Cu(1), and one Se(2) atom to form distorted corner-sharing OSr2CuSe tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Sr(1), one Cu(2), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Sr(1), one Cu(1), and one Se(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a T-shaped geometry to two equivalent Sr(1) and one Cu(2) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCu2Se2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.315
_cell_length_b   7.258
_cell_length_c   8.173
_cell_angle_alpha   83.948
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.562
_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  0.029  0.374  0.070  1.0
  Sr  Sr1  1  0.529  0.626  0.930  1.0
  Cu  Cu2  1  0.033  0.864  0.903  1.0
  Cu  Cu3  1  0.533  0.136  0.097  1.0
  Cu  Cu4  1  0.014  0.197  0.590  1.0
  Cu  Cu5  1  0.514  0.803  0.410  1.0
  Se  Se6  1  0.680  0.371  0.383  1.0
  Se  Se7  1  0.180  0.629  0.617  1.0
  Se  Se8  1  0.386  0.147  0.785  1.0
  Se  Se9  1  0.886  0.853  0.215  1.0
  Cl  Cl10  1  0.779  0.376  0.785  1.0
  Cl  Cl11  1  0.279  0.624  0.215  1.0
  Cl  Cl12  1  0.316  0.055  0.374  1.0
  Cl  Cl13  1  0.816  0.945  0.626  1.0
  O  O14  1  0.160  0.063  0.768  1.0
  O  O15  1  0.660  0.937  0.232  1.0
  O  O16  1  0.650  0.357  0.171  1.0
  O  O17  1  0.150  0.643  0.829  1.0
  O  O18  1  0.365  0.293  0.946  1.0
  O  O19  1  0.865  0.707  0.054  1.0
  O  O20  1  0.702  0.607  0.385  1.0
  O  O21  1  0.202  0.393  0.615  1.0
  O  O22  1  0.911  0.311  0.384  1.0
  O  O23  1  0.411  0.689  0.616  1.0
  O  O24  1  0.969  0.031  0.074  1.0
  O  O25  1  0.469  0.969  0.926  1.0
[/CIF]
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The material described by SrCu2Se2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent Cl(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one Cl(2) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one Cl(1), and one Cl(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(4), and one O(5) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Se(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Cu(1), and one Se(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), one Cu(1), and one Se(2) atom to form distorted corner-sharing OSr2CuSe tetrahedra. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Sr(1), one Cu(2), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Sr(1), one Cu(1), and one Se(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a T-shaped geometry to two equivalent Sr(1) and one Cu(2) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cu(1) and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCu2Se2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.315
_cell_length_b   7.258
_cell_length_c   8.173
_cell_angle_alpha   83.948
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.562
_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  0.029  0.374  0.070  1.0
  Sr  Sr1  1  0.529  0.626  0.930  1.0
  Cu  Cu2  1  0.033  0.864  0.903  1.0
  Cu  Cu3  1  0.533  0.136  0.097  1.0
  Cu  Cu4  1  0.014  0.197  0.590  1.0
  Cu  Cu5  1  0.514  0.803  0.410  1.0
  Se  Se6  1  0.680  0.371  0.383  1.0
  Se  Se7  1  0.180  0.629  0.617  1.0
  Se  Se8  1  0.386  0.147  0.785  1.0
  Se  Se9  1  0.886  0.853  0.215  1.0
  Cl  Cl10  1  0.779  0.376  0.785  1.0
  Cl  Cl11  1  0.279  0.624  0.215  1.0
  Cl  Cl12  1  0.316  0.055  0.374  1.0
  Cl  Cl13  1  0.816  0.945  0.626  1.0
  O  O14  1  0.160  0.063  0.768  1.0
  O  O15  1  0.660  0.937  0.232  1.0
  O  O16  1  0.650  0.357  0.171  1.0
  O  O17  1  0.150  0.643  0.829  1.0
  O  O18  1  0.365  0.293  0.946  1.0
  O  O19  1  0.865  0.707  0.054  1.0
  O  O20  1  0.702  0.607  0.385  1.0
  O  O21  1  0.202  0.393  0.615  1.0
  O  O22  1  0.911  0.311  0.384  1.0
  O  O23  1  0.411  0.689  0.616  1.0
  O  O24  1  0.969  0.031  0.074  1.0
  O  O25  1  0.469  0.969  0.926  1.0
[/CIF]
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