The material described by BaZnTe2O7 crystallizes in the orthorhombic Ama2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Zn(1) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Zn(1), and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Zn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZnTe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.679
_cell_length_b   8.679
_cell_length_c   5.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   129.465
_symmetry_Int_Tables_number   1
_cell_volume   327.642
_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  0.918  0.339  0.750  1.0
  Ba  Ba1  1  0.339  0.918  0.250  1.0
  Zn  Zn2  1  0.532  0.761  0.750  1.0
  Zn  Zn3  1  0.761  0.532  0.250  1.0
  Te  Te4  1  0.967  0.812  0.750  1.0
  Te  Te5  1  0.812  0.967  0.250  1.0
  Te  Te6  1  0.448  0.300  0.750  1.0
  Te  Te7  1  0.300  0.448  0.250  1.0
  O  O8  1  0.265  0.996  0.750  1.0
  O  O9  1  0.996  0.265  0.250  1.0
  O  O10  1  0.582  0.294  0.493  1.0
  O  O11  1  0.294  0.582  0.507  1.0
  O  O12  1  0.582  0.294  0.007  1.0
  O  O13  1  0.294  0.582  0.993  1.0
  O  O14  1  0.677  0.645  0.750  1.0
  O  O15  1  0.645  0.677  0.250  1.0
  O  O16  1  0.976  0.664  0.506  1.0
  O  O17  1  0.664  0.976  0.494  1.0
  O  O18  1  0.976  0.664  0.994  1.0
  O  O19  1  0.664  0.976  0.006  1.0
  O  O20  1  0.002  0.002  0.500  1.0
  O  O21  1  0.002  0.002  0.000  1.0
[/CIF]
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The material described by BaZnTe2O7 crystallizes in the orthorhombic Ama2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Zn(1) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Zn(1), and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Zn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OBa2ZnTe tetrahedra. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZnTe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.679
_cell_length_b   8.679
_cell_length_c   5.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   129.465
_symmetry_Int_Tables_number   1
_cell_volume   327.642
_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  0.918  0.339  0.750  1.0
  Ba  Ba1  1  0.339  0.918  0.250  1.0
  Zn  Zn2  1  0.532  0.761  0.750  1.0
  Zn  Zn3  1  0.761  0.532  0.250  1.0
  Te  Te4  1  0.967  0.812  0.750  1.0
  Te  Te5  1  0.812  0.967  0.250  1.0
  Te  Te6  1  0.448  0.300  0.750  1.0
  Te  Te7  1  0.300  0.448  0.250  1.0
  O  O8  1  0.265  0.996  0.750  1.0
  O  O9  1  0.996  0.265  0.250  1.0
  O  O10  1  0.582  0.294  0.493  1.0
  O  O11  1  0.294  0.582  0.507  1.0
  O  O12  1  0.582  0.294  0.007  1.0
  O  O13  1  0.294  0.582  0.993  1.0
  O  O14  1  0.677  0.645  0.750  1.0
  O  O15  1  0.645  0.677  0.250  1.0
  O  O16  1  0.976  0.664  0.506  1.0
  O  O17  1  0.664  0.976  0.494  1.0
  O  O18  1  0.976  0.664  0.994  1.0
  O  O19  1  0.664  0.976  0.006  1.0
  O  O20  1  0.002  0.002  0.500  1.0
  O  O21  1  0.002  0.002  0.000  1.0
[/CIF]
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