The material structure described by Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(2), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Te(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cu(1), and one Te(1) atom. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one Te(1), and one Te(2) atom to form distorted edge-sharing OCa2Te2 tetrahedra. Cl(1) is bonded in a single-bond geometry to one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.439
_cell_length_b   7.334
_cell_length_c   8.833
_cell_angle_alpha   72.289
_cell_angle_beta   79.241
_cell_angle_gamma   77.878
_symmetry_Int_Tables_number   1
_cell_volume   325.337
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.829  0.899  0.895  1.0
  Ca  Ca1  1  0.171  0.101  0.105  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.392  0.181  0.607  1.0
  Te  Te4  1  0.383  0.591  0.146  1.0
  Te  Te5  1  0.617  0.409  0.854  1.0
  Te  Te6  1  0.608  0.819  0.393  1.0
  Cl  Cl7  1  0.879  0.403  0.347  1.0
  Cl  Cl8  1  0.121  0.597  0.653  1.0
  O  O9  1  0.670  0.603  0.973  1.0
  O  O10  1  0.343  0.047  0.378  1.0
  O  O11  1  0.166  0.801  0.036  1.0
  O  O12  1  0.105  0.054  0.680  1.0
  O  O13  1  0.834  0.199  0.964  1.0
  O  O14  1  0.330  0.397  0.027  1.0
  O  O15  1  0.546  0.828  0.178  1.0
  O  O16  1  0.657  0.953  0.622  1.0
  O  O17  1  0.895  0.946  0.320  1.0
  O  O18  1  0.454  0.172  0.822  1.0
[/CIF]
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The material structure described by Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(2), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Te(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Cu(1), and one Te(1) atom. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one Te(1), and one Te(2) atom to form distorted edge-sharing OCa2Te2 tetrahedra. Cl(1) is bonded in a single-bond geometry to one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.439
_cell_length_b   7.334
_cell_length_c   8.833
_cell_angle_alpha   72.289
_cell_angle_beta   79.241
_cell_angle_gamma   77.878
_symmetry_Int_Tables_number   1
_cell_volume   325.337
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.829  0.899  0.895  1.0
  Ca  Ca1  1  0.171  0.101  0.105  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.392  0.181  0.607  1.0
  Te  Te4  1  0.383  0.591  0.146  1.0
  Te  Te5  1  0.617  0.409  0.854  1.0
  Te  Te6  1  0.608  0.819  0.393  1.0
  Cl  Cl7  1  0.879  0.403  0.347  1.0
  Cl  Cl8  1  0.121  0.597  0.653  1.0
  O  O9  1  0.670  0.603  0.973  1.0
  O  O10  1  0.343  0.047  0.378  1.0
  O  O11  1  0.166  0.801  0.036  1.0
  O  O12  1  0.105  0.054  0.680  1.0
  O  O13  1  0.834  0.199  0.964  1.0
  O  O14  1  0.330  0.397  0.027  1.0
  O  O15  1  0.546  0.828  0.178  1.0
  O  O16  1  0.657  0.953  0.622  1.0
  O  O17  1  0.895  0.946  0.320  1.0
  O  O18  1  0.454  0.172  0.822  1.0
[/CIF]
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