The material described by Cs(TeO3)2 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CsO6 octahedra that share corners with three equivalent Te(2)O6 octahedra and corners with nine equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-74°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Te(1)O6 octahedra, and corners with six equivalent Cs(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. In the second Te site, Te(2) is bonded to six equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Cs(1)O6 octahedra and corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-74°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Te(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Te(1), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs(TeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.428
_cell_length_c   7.428
_cell_angle_alpha   58.885
_cell_angle_beta   58.885
_cell_angle_gamma   58.885
_symmetry_Int_Tables_number   1
_cell_volume   282.386
_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
  Cs  Cs0  1  0.877  0.877  0.877  1.0
  Cs  Cs1  1  0.123  0.123  0.123  1.0
  Te  Te2  1  0.500  0.000  0.500  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
  Te  Te4  1  0.500  0.500  0.500  1.0
  Te  Te5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.575  0.185  0.185  1.0
  O  O7  1  0.837  0.429  0.429  1.0
  O  O8  1  0.815  0.425  0.815  1.0
  O  O9  1  0.185  0.575  0.185  1.0
  O  O10  1  0.429  0.429  0.837  1.0
  O  O11  1  0.425  0.815  0.815  1.0
  O  O12  1  0.429  0.837  0.429  1.0
  O  O13  1  0.571  0.163  0.571  1.0
  O  O14  1  0.815  0.815  0.425  1.0
  O  O15  1  0.571  0.571  0.163  1.0
  O  O16  1  0.163  0.571  0.571  1.0
  O  O17  1  0.185  0.185  0.575  1.0
[/CIF]
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The material described by Cs(TeO3)2 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CsO6 octahedra that share corners with three equivalent Te(2)O6 octahedra and corners with nine equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-74°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra, corners with four equivalent Te(1)O6 octahedra, and corners with six equivalent Cs(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-70°. In the second Te site, Te(2) is bonded to six equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Cs(1)O6 octahedra and corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-74°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Te(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Te(1), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs(TeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.428
_cell_length_c   7.428
_cell_angle_alpha   58.885
_cell_angle_beta   58.885
_cell_angle_gamma   58.885
_symmetry_Int_Tables_number   1
_cell_volume   282.386
_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
  Cs  Cs0  1  0.877  0.877  0.877  1.0
  Cs  Cs1  1  0.123  0.123  0.123  1.0
  Te  Te2  1  0.500  0.000  0.500  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
  Te  Te4  1  0.500  0.500  0.500  1.0
  Te  Te5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.575  0.185  0.185  1.0
  O  O7  1  0.837  0.429  0.429  1.0
  O  O8  1  0.815  0.425  0.815  1.0
  O  O9  1  0.185  0.575  0.185  1.0
  O  O10  1  0.429  0.429  0.837  1.0
  O  O11  1  0.425  0.815  0.815  1.0
  O  O12  1  0.429  0.837  0.429  1.0
  O  O13  1  0.571  0.163  0.571  1.0
  O  O14  1  0.815  0.815  0.425  1.0
  O  O15  1  0.571  0.571  0.163  1.0
  O  O16  1  0.163  0.571  0.571  1.0
  O  O17  1  0.185  0.185  0.575  1.0
[/CIF]
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