The material structure described by BaCu6Te6Se crystallizes in the monoclinic P2 space group. Ba(1) is bonded in a 18-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Te(1), two equivalent Te(2), four equivalent Te(3), and four equivalent Te(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), one Te(1), one Te(3), one Te(4), and one Se(1) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one Se(1) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one Se(1) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), two equivalent Cu(1), and one Te(2) atom. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Cu(2), two equivalent Cu(3), and one Te(1) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(3) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(4) atom. Se(1) is bonded in a distorted hexagonal planar geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu6Te6Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   6.973
_cell_length_c   7.070
_cell_angle_alpha   88.821
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.034
_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
  Ba  Ba0  1  0.499  0.500  0.500  1.0
  Cu  Cu1  1  0.200  0.200  0.204  1.0
  Cu  Cu2  1  0.200  0.800  0.796  1.0
  Cu  Cu3  1  0.803  0.194  0.806  1.0
  Cu  Cu4  1  0.803  0.806  0.194  1.0
  Cu  Cu5  1  0.800  0.791  0.801  1.0
  Cu  Cu6  1  0.800  0.209  0.199  1.0
  Te  Te7  1  0.297  0.000  0.500  1.0
  Te  Te8  1  0.699  0.000  0.500  1.0
  Te  Te9  1  0.497  0.297  0.001  1.0
  Te  Te10  1  0.497  0.703  0.999  1.0
  Te  Te11  1  0.997  0.495  0.701  1.0
  Te  Te12  1  0.997  0.505  0.299  1.0
  Se  Se13  1  0.011  0.000  0.000  1.0
[/CIF]
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The material structure described by BaCu6Te6Se crystallizes in the monoclinic P2 space group. Ba(1) is bonded in a 18-coordinate geometry to two equivalent Cu(1), two equivalent Cu(2), two equivalent Cu(3), two equivalent Te(1), two equivalent Te(2), four equivalent Te(3), and four equivalent Te(4) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ba(1), one Te(1), one Te(3), one Te(4), and one Se(1) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one Se(1) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Ba(1), one Te(2), one Te(3), one Te(4), and one Se(1) atom. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), two equivalent Cu(1), and one Te(2) atom. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), two equivalent Cu(2), two equivalent Cu(3), and one Te(1) atom. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(3) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one Cu(1), one Cu(2), one Cu(3), and one Te(4) atom. Se(1) is bonded in a distorted hexagonal planar geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu6Te6Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.000
_cell_length_b   6.973
_cell_length_c   7.070
_cell_angle_alpha   88.821
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.034
_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
  Ba  Ba0  1  0.499  0.500  0.500  1.0
  Cu  Cu1  1  0.200  0.200  0.204  1.0
  Cu  Cu2  1  0.200  0.800  0.796  1.0
  Cu  Cu3  1  0.803  0.194  0.806  1.0
  Cu  Cu4  1  0.803  0.806  0.194  1.0
  Cu  Cu5  1  0.800  0.791  0.801  1.0
  Cu  Cu6  1  0.800  0.209  0.199  1.0
  Te  Te7  1  0.297  0.000  0.500  1.0
  Te  Te8  1  0.699  0.000  0.500  1.0
  Te  Te9  1  0.497  0.297  0.001  1.0
  Te  Te10  1  0.497  0.703  0.999  1.0
  Te  Te11  1  0.997  0.495  0.701  1.0
  Te  Te12  1  0.997  0.505  0.299  1.0
  Se  Se13  1  0.011  0.000  0.000  1.0
[/CIF]
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