The material structure described by K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. K(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. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1) and two equivalent Te(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Ti(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ti(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one K(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Te(1), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Ti(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.216
_cell_length_b   7.216
_cell_length_c   7.217
_cell_angle_alpha   60.348
_cell_angle_beta   60.348
_cell_angle_gamma   60.374
_symmetry_Int_Tables_number   1
_cell_volume   267.878
_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
  K  K0  1  0.826  0.893  0.388  1.0
  K  K1  1  0.107  0.174  0.612  1.0
  Ti  Ti2  1  0.497  0.503  0.000  1.0
  Te  Te3  1  0.999  0.501  0.999  1.0
  Te  Te4  1  0.499  0.001  0.001  1.0
  Te  Te5  1  0.498  0.502  0.500  1.0
  O  O6  1  0.173  0.174  0.073  1.0
  O  O7  1  0.568  0.565  0.679  1.0
  O  O8  1  0.179  0.565  0.068  1.0
  O  O9  1  0.572  0.175  0.674  1.0
  O  O10  1  0.566  0.180  0.067  1.0
  O  O11  1  0.173  0.572  0.673  1.0
  O  O12  1  0.826  0.827  0.927  1.0
  O  O13  1  0.435  0.432  0.321  1.0
  O  O14  1  0.820  0.434  0.933  1.0
  O  O15  1  0.428  0.827  0.327  1.0
  O  O16  1  0.435  0.821  0.932  1.0
  O  O17  1  0.825  0.428  0.326  1.0
[/CIF]
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The material structure described by K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. K(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. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(1) and two equivalent Te(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Ti(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ti(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one K(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Te(1), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Ti(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.216
_cell_length_b   7.216
_cell_length_c   7.217
_cell_angle_alpha   60.348
_cell_angle_beta   60.348
_cell_angle_gamma   60.374
_symmetry_Int_Tables_number   1
_cell_volume   267.878
_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
  K  K0  1  0.826  0.893  0.388  1.0
  K  K1  1  0.107  0.174  0.612  1.0
  Ti  Ti2  1  0.497  0.503  0.000  1.0
  Te  Te3  1  0.999  0.501  0.999  1.0
  Te  Te4  1  0.499  0.001  0.001  1.0
  Te  Te5  1  0.498  0.502  0.500  1.0
  O  O6  1  0.173  0.174  0.073  1.0
  O  O7  1  0.568  0.565  0.679  1.0
  O  O8  1  0.179  0.565  0.068  1.0
  O  O9  1  0.572  0.175  0.674  1.0
  O  O10  1  0.566  0.180  0.067  1.0
  O  O11  1  0.173  0.572  0.673  1.0
  O  O12  1  0.826  0.827  0.927  1.0
  O  O13  1  0.435  0.432  0.321  1.0
  O  O14  1  0.820  0.434  0.933  1.0
  O  O15  1  0.428  0.827  0.327  1.0
  O  O16  1  0.435  0.821  0.932  1.0
  O  O17  1  0.825  0.428  0.326  1.0
[/CIF]
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