The material described by BaNdCuTe3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Nd(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form NdTe6 octahedra that share corners with two equivalent Nd(1)Te6 octahedra, edges with two equivalent Nd(1)Te6 octahedra, and edges with four equivalent Cu(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra and edges with four equivalent Nd(1)Te6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Nd(1), and one Cu(1) atom. In the second Te site, Te(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing TeBa2Nd2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaNdCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.844
_cell_length_b   7.844
_cell_length_c   11.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.644
_symmetry_Int_Tables_number   1
_cell_volume   397.344
_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
  Ba  Ba0  1  0.252  0.748  0.250  1.0
  Ba  Ba1  1  0.748  0.252  0.750  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nd  Nd3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.534  0.466  0.250  1.0
  Cu  Cu5  1  0.466  0.534  0.750  1.0
  Te  Te6  1  0.639  0.361  0.068  1.0
  Te  Te7  1  0.361  0.639  0.932  1.0
  Te  Te8  1  0.361  0.639  0.568  1.0
  Te  Te9  1  0.639  0.361  0.432  1.0
  Te  Te10  1  0.931  0.069  0.250  1.0
  Te  Te11  1  0.069  0.931  0.750  1.0
[/CIF]
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The material described by BaNdCuTe3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Te(2) and six equivalent Te(1) atoms. Nd(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form NdTe6 octahedra that share corners with two equivalent Nd(1)Te6 octahedra, edges with two equivalent Nd(1)Te6 octahedra, and edges with four equivalent Cu(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra and edges with four equivalent Nd(1)Te6 octahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Nd(1), and one Cu(1) atom. In the second Te site, Te(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing TeBa2Nd2Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaNdCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.844
_cell_length_b   7.844
_cell_length_c   11.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.644
_symmetry_Int_Tables_number   1
_cell_volume   397.344
_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
  Ba  Ba0  1  0.252  0.748  0.250  1.0
  Ba  Ba1  1  0.748  0.252  0.750  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nd  Nd3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.534  0.466  0.250  1.0
  Cu  Cu5  1  0.466  0.534  0.750  1.0
  Te  Te6  1  0.639  0.361  0.068  1.0
  Te  Te7  1  0.361  0.639  0.932  1.0
  Te  Te8  1  0.361  0.639  0.568  1.0
  Te  Te9  1  0.639  0.361  0.432  1.0
  Te  Te10  1  0.931  0.069  0.250  1.0
  Te  Te11  1  0.069  0.931  0.750  1.0
[/CIF]
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