The crystal structure described by Ba2CuTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cu(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Te(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Te(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Cu(1), and one Te(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Te(1) atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF file [CIF]
data_Ba2CuTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.597
_cell_length_c   5.896
_cell_angle_alpha   118.349
_cell_angle_beta   118.348
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   136.883
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.739  0.756  0.000  1.0
  O  O5  1  0.244  0.739  0.000  1.0
  O  O6  1  0.756  0.261  0.000  1.0
  O  O7  1  0.261  0.244  0.000  1.0
  O  O8  1  0.281  0.281  0.562  1.0
  O  O9  1  0.719  0.719  0.438  1.0
[/CIF]
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The crystal structure described by Ba2CuTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cu(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Te(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Te(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Cu(1), and one Te(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Te(1) atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF file [CIF]
data_Ba2CuTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.597
_cell_length_c   5.896
_cell_angle_alpha   118.349
_cell_angle_beta   118.348
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   136.883
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.739  0.756  0.000  1.0
  O  O5  1  0.244  0.739  0.000  1.0
  O  O6  1  0.756  0.261  0.000  1.0
  O  O7  1  0.261  0.244  0.000  1.0
  O  O8  1  0.281  0.281  0.562  1.0
  O  O9  1  0.719  0.719  0.438  1.0
[/CIF]
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