The crystal structure described by Ba2CuTeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Te(1)O6 octahedra, and faces with three equivalent Te(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), one O(6), three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Te(2)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. Cu(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share faces with two equivalent Ba(1)O12 cuboctahedra and faces with six equivalent Ba(2)O12 cuboctahedra. In the second Te site, Te(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra and faces with six equivalent Ba(1)O12 cuboctahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Cu(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Cu(1), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Ba(2), three equivalent Ba(1), one Cu(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cu(1), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Cu(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ba(2), three equivalent Ba(1), one Cu(1), and one Te(2) atom. is represented by the CIF file [CIF]
data_Ba2CuTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.877
_cell_length_c   10.144
_cell_angle_alpha   105.576
_cell_angle_beta   90.082
_cell_angle_gamma   119.201
_symmetry_Int_Tables_number   1
_cell_volume   284.168
_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  0.129  0.257  0.376  1.0
  Ba  Ba1  1  0.871  0.743  0.624  1.0
  Ba  Ba2  1  0.717  0.431  0.147  1.0
  Ba  Ba3  1  0.283  0.569  0.853  1.0
  Cu  Cu4  1  0.592  0.186  0.783  1.0
  Cu  Cu5  1  0.408  0.814  0.217  1.0
  Te  Te6  1  1.000  1.000  0.000  1.0
  Te  Te7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.364  0.729  0.595  1.0
  O  O9  1  0.636  0.271  0.405  1.0
  O  O10  1  0.287  0.097  0.887  1.0
  O  O11  1  0.169  0.793  0.367  1.0
  O  O12  1  0.813  0.632  0.877  1.0
  O  O13  1  0.193  0.899  0.109  1.0
  O  O14  1  0.624  0.793  0.368  1.0
  O  O15  1  0.807  0.101  0.891  1.0
  O  O16  1  0.831  0.208  0.633  1.0
  O  O17  1  0.713  0.903  0.113  1.0
  O  O18  1  0.187  0.368  0.123  1.0
  O  O19  1  0.376  0.207  0.632  1.0
[/CIF]
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The crystal structure described by Ba2CuTeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Te(1)O6 octahedra, and faces with three equivalent Te(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), one O(6), three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Te(2)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-28°. Cu(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share faces with two equivalent Ba(1)O12 cuboctahedra and faces with six equivalent Ba(2)O12 cuboctahedra. In the second Te site, Te(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with six equivalent Ba(2)O12 cuboctahedra and faces with six equivalent Ba(1)O12 cuboctahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Cu(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Cu(1), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Ba(2), three equivalent Ba(1), one Cu(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Cu(1), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Cu(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ba(2), three equivalent Ba(1), one Cu(1), and one Te(2) atom. is represented by the CIF file [CIF]
data_Ba2CuTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.877
_cell_length_c   10.144
_cell_angle_alpha   105.576
_cell_angle_beta   90.082
_cell_angle_gamma   119.201
_symmetry_Int_Tables_number   1
_cell_volume   284.168
_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  0.129  0.257  0.376  1.0
  Ba  Ba1  1  0.871  0.743  0.624  1.0
  Ba  Ba2  1  0.717  0.431  0.147  1.0
  Ba  Ba3  1  0.283  0.569  0.853  1.0
  Cu  Cu4  1  0.592  0.186  0.783  1.0
  Cu  Cu5  1  0.408  0.814  0.217  1.0
  Te  Te6  1  1.000  1.000  0.000  1.0
  Te  Te7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.364  0.729  0.595  1.0
  O  O9  1  0.636  0.271  0.405  1.0
  O  O10  1  0.287  0.097  0.887  1.0
  O  O11  1  0.169  0.793  0.367  1.0
  O  O12  1  0.813  0.632  0.877  1.0
  O  O13  1  0.193  0.899  0.109  1.0
  O  O14  1  0.624  0.793  0.368  1.0
  O  O15  1  0.807  0.101  0.891  1.0
  O  O16  1  0.831  0.208  0.633  1.0
  O  O17  1  0.713  0.903  0.113  1.0
  O  O18  1  0.187  0.368  0.123  1.0
  O  O19  1  0.376  0.207  0.632  1.0
[/CIF]
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