The material structure described by ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Er(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Er(1), one Cu(1), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Er(1), one Cu(2), and one Se(1) atom. In the third O site, O(3) is bonded to one Er(1), one Cu(2), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OErCu3 tetrahedra. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_ErCu3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   7.031
_cell_length_c   9.522
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   424.881
_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
  Er  Er0  1  0.500  0.266  0.500  1.0
  Er  Er1  1  0.000  0.734  0.000  1.0
  Cu  Cu2  1  0.750  0.000  0.250  1.0
  Cu  Cu3  1  0.250  0.000  0.750  1.0
  Cu  Cu4  1  0.250  0.000  0.250  1.0
  Cu  Cu5  1  0.500  0.794  0.500  1.0
  Cu  Cu6  1  0.000  0.206  0.000  1.0
  Cu  Cu7  1  0.750  0.000  0.750  1.0
  Se  Se8  1  0.000  0.412  0.689  1.0
  Se  Se9  1  0.500  0.588  0.811  1.0
  Se  Se10  1  0.500  0.588  0.189  1.0
  Se  Se11  1  0.000  0.412  0.311  1.0
  Cl  Cl12  1  0.000  0.851  0.500  1.0
  Cl  Cl13  1  0.500  0.149  0.000  1.0
  O  O14  1  0.286  0.738  0.840  1.0
  O  O15  1  0.000  0.427  0.870  1.0
  O  O16  1  0.000  0.001  0.863  1.0
  O  O17  1  0.786  0.262  0.660  1.0
  O  O18  1  0.500  0.573  0.370  1.0
  O  O19  1  0.000  0.001  0.137  1.0
  O  O20  1  0.714  0.738  0.840  1.0
  O  O21  1  0.214  0.262  0.340  1.0
  O  O22  1  0.500  0.999  0.363  1.0
  O  O23  1  0.714  0.738  0.160  1.0
  O  O24  1  0.500  0.999  0.637  1.0
  O  O25  1  0.214  0.262  0.660  1.0
  O  O26  1  0.286  0.738  0.160  1.0
  O  O27  1  0.500  0.573  0.630  1.0
  O  O28  1  0.786  0.262  0.340  1.0
  O  O29  1  0.000  0.427  0.130  1.0
[/CIF]
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The material structure described by ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Er(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Er(1), one Cu(1), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Er(1), one Cu(2), and one Se(1) atom. In the third O site, O(3) is bonded to one Er(1), one Cu(2), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OErCu3 tetrahedra. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_ErCu3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   7.031
_cell_length_c   9.522
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   424.881
_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
  Er  Er0  1  0.500  0.266  0.500  1.0
  Er  Er1  1  0.000  0.734  0.000  1.0
  Cu  Cu2  1  0.750  0.000  0.250  1.0
  Cu  Cu3  1  0.250  0.000  0.750  1.0
  Cu  Cu4  1  0.250  0.000  0.250  1.0
  Cu  Cu5  1  0.500  0.794  0.500  1.0
  Cu  Cu6  1  0.000  0.206  0.000  1.0
  Cu  Cu7  1  0.750  0.000  0.750  1.0
  Se  Se8  1  0.000  0.412  0.689  1.0
  Se  Se9  1  0.500  0.588  0.811  1.0
  Se  Se10  1  0.500  0.588  0.189  1.0
  Se  Se11  1  0.000  0.412  0.311  1.0
  Cl  Cl12  1  0.000  0.851  0.500  1.0
  Cl  Cl13  1  0.500  0.149  0.000  1.0
  O  O14  1  0.286  0.738  0.840  1.0
  O  O15  1  0.000  0.427  0.870  1.0
  O  O16  1  0.000  0.001  0.863  1.0
  O  O17  1  0.786  0.262  0.660  1.0
  O  O18  1  0.500  0.573  0.370  1.0
  O  O19  1  0.000  0.001  0.137  1.0
  O  O20  1  0.714  0.738  0.840  1.0
  O  O21  1  0.214  0.262  0.340  1.0
  O  O22  1  0.500  0.999  0.363  1.0
  O  O23  1  0.714  0.738  0.160  1.0
  O  O24  1  0.500  0.999  0.637  1.0
  O  O25  1  0.214  0.262  0.660  1.0
  O  O26  1  0.286  0.738  0.160  1.0
  O  O27  1  0.500  0.573  0.630  1.0
  O  O28  1  0.786  0.262  0.340  1.0
  O  O29  1  0.000  0.427  0.130  1.0
[/CIF]
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