The crystal structure described by BaCuTe2O7 crystallizes in the orthorhombic Ama2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(5), four equivalent O(2), and four equivalent O(4) atoms. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO5 square pyramids that share corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with three equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Cu(1), and one Te(1) atom to form a mixture of distorted edge and corner-sharing OBa2CuTe tetrahedra. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Te(1), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuTe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.749
_cell_length_b   8.749
_cell_length_c   5.561
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.705
_symmetry_Int_Tables_number   1
_cell_volume   322.704
_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  0.798  0.217  0.750  1.0
  Ba  Ba1  1  0.217  0.798  0.250  1.0
  Cu  Cu2  1  0.367  0.629  0.750  1.0
  Cu  Cu3  1  0.629  0.367  0.250  1.0
  Te  Te4  1  0.171  0.325  0.250  1.0
  Te  Te5  1  0.680  0.822  0.250  1.0
  Te  Te6  1  0.822  0.680  0.750  1.0
  Te  Te7  1  0.325  0.171  0.750  1.0
  O  O8  1  0.501  0.463  0.750  1.0
  O  O9  1  0.162  0.475  0.002  1.0
  O  O10  1  0.162  0.475  0.498  1.0
  O  O11  1  0.463  0.501  0.250  1.0
  O  O12  1  0.138  0.138  0.500  1.0
  O  O13  1  0.475  0.162  0.998  1.0
  O  O14  1  0.551  0.841  0.508  1.0
  O  O15  1  0.551  0.841  0.992  1.0
  O  O16  1  0.873  0.140  0.250  1.0
  O  O17  1  0.841  0.551  0.492  1.0
  O  O18  1  0.841  0.551  0.008  1.0
  O  O19  1  0.475  0.162  0.502  1.0
  O  O20  1  0.140  0.873  0.750  1.0
  O  O21  1  0.138  0.138  0.000  1.0
[/CIF]
.
The crystal structure described by BaCuTe2O7 crystallizes in the orthorhombic Ama2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(5), four equivalent O(2), and four equivalent O(4) atoms. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form CuO5 square pyramids that share corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with three equivalent Cu(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Cu(1), and one Te(1) atom to form a mixture of distorted edge and corner-sharing OBa2CuTe tetrahedra. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Te(1), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCuTe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.749
_cell_length_b   8.749
_cell_length_c   5.561
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.705
_symmetry_Int_Tables_number   1
_cell_volume   322.704
_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  0.798  0.217  0.750  1.0
  Ba  Ba1  1  0.217  0.798  0.250  1.0
  Cu  Cu2  1  0.367  0.629  0.750  1.0
  Cu  Cu3  1  0.629  0.367  0.250  1.0
  Te  Te4  1  0.171  0.325  0.250  1.0
  Te  Te5  1  0.680  0.822  0.250  1.0
  Te  Te6  1  0.822  0.680  0.750  1.0
  Te  Te7  1  0.325  0.171  0.750  1.0
  O  O8  1  0.501  0.463  0.750  1.0
  O  O9  1  0.162  0.475  0.002  1.0
  O  O10  1  0.162  0.475  0.498  1.0
  O  O11  1  0.463  0.501  0.250  1.0
  O  O12  1  0.138  0.138  0.500  1.0
  O  O13  1  0.475  0.162  0.998  1.0
  O  O14  1  0.551  0.841  0.508  1.0
  O  O15  1  0.551  0.841  0.992  1.0
  O  O16  1  0.873  0.140  0.250  1.0
  O  O17  1  0.841  0.551  0.492  1.0
  O  O18  1  0.841  0.551  0.008  1.0
  O  O19  1  0.475  0.162  0.502  1.0
  O  O20  1  0.140  0.873  0.750  1.0
  O  O21  1  0.138  0.138  0.000  1.0
[/CIF]
.