The material described by Cu3PbTeO8 crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share edges with two equivalent Te(1)O6 octahedra. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Te(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TeO6 octahedra that share edges with two equivalent Cu(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(3), one Pb(1), and one Te(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one Pb(1), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3TePbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.164
_cell_length_b   12.560
_cell_length_c   5.690
_cell_angle_alpha   83.240
_cell_angle_beta   71.341
_cell_angle_gamma   25.420
_symmetry_Int_Tables_number   1
_cell_volume   347.047
_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
  Cu  Cu0  1  0.954  0.954  0.546  1.0
  Cu  Cu1  1  0.704  0.704  0.296  1.0
  Cu  Cu2  1  0.955  0.955  0.045  1.0
  Cu  Cu3  1  0.205  0.205  0.295  1.0
  Cu  Cu4  1  0.512  0.512  0.488  1.0
  Cu  Cu5  1  0.762  0.762  0.738  1.0
  Te  Te6  1  0.512  0.512  0.988  1.0
  Te  Te7  1  0.262  0.262  0.738  1.0
  Pb  Pb8  1  0.113  0.113  0.887  1.0
  Pb  Pb9  1  0.363  0.363  0.137  1.0
  O  O10  1  0.954  0.857  0.315  1.0
  O  O11  1  0.857  0.954  0.874  1.0
  O  O12  1  0.376  0.935  0.393  1.0
  O  O13  1  0.935  0.376  0.296  1.0
  O  O14  1  0.547  0.582  0.694  1.0
  O  O15  1  0.582  0.547  0.176  1.0
  O  O16  1  0.074  0.556  0.668  1.0
  O  O17  1  0.556  0.074  0.703  1.0
  O  O18  1  0.094  0.920  0.198  1.0
  O  O19  1  0.920  0.094  0.788  1.0
  O  O20  1  0.462  0.052  0.330  1.0
  O  O21  1  0.052  0.462  0.156  1.0
  O  O22  1  0.460  0.457  0.787  1.0
  O  O23  1  0.457  0.460  0.296  1.0
  O  O24  1  0.954  0.463  0.793  1.0
  O  O25  1  0.463  0.954  0.790  1.0
[/CIF]
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The material described by Cu3PbTeO8 crystallizes in the orthorhombic Fdd2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share edges with two equivalent Te(1)O6 octahedra. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Te(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TeO6 octahedra that share edges with two equivalent Cu(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(3), one Pb(1), and one Te(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one Pb(1), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3TePbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.164
_cell_length_b   12.560
_cell_length_c   5.690
_cell_angle_alpha   83.240
_cell_angle_beta   71.341
_cell_angle_gamma   25.420
_symmetry_Int_Tables_number   1
_cell_volume   347.047
_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
  Cu  Cu0  1  0.954  0.954  0.546  1.0
  Cu  Cu1  1  0.704  0.704  0.296  1.0
  Cu  Cu2  1  0.955  0.955  0.045  1.0
  Cu  Cu3  1  0.205  0.205  0.295  1.0
  Cu  Cu4  1  0.512  0.512  0.488  1.0
  Cu  Cu5  1  0.762  0.762  0.738  1.0
  Te  Te6  1  0.512  0.512  0.988  1.0
  Te  Te7  1  0.262  0.262  0.738  1.0
  Pb  Pb8  1  0.113  0.113  0.887  1.0
  Pb  Pb9  1  0.363  0.363  0.137  1.0
  O  O10  1  0.954  0.857  0.315  1.0
  O  O11  1  0.857  0.954  0.874  1.0
  O  O12  1  0.376  0.935  0.393  1.0
  O  O13  1  0.935  0.376  0.296  1.0
  O  O14  1  0.547  0.582  0.694  1.0
  O  O15  1  0.582  0.547  0.176  1.0
  O  O16  1  0.074  0.556  0.668  1.0
  O  O17  1  0.556  0.074  0.703  1.0
  O  O18  1  0.094  0.920  0.198  1.0
  O  O19  1  0.920  0.094  0.788  1.0
  O  O20  1  0.462  0.052  0.330  1.0
  O  O21  1  0.052  0.462  0.156  1.0
  O  O22  1  0.460  0.457  0.787  1.0
  O  O23  1  0.457  0.460  0.296  1.0
  O  O24  1  0.954  0.463  0.793  1.0
  O  O25  1  0.463  0.954  0.790  1.0
[/CIF]
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