The compound described by K3Li2Ta6(PO8)3 crystallizes in the trigonal R3 space group. K(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(7), two equivalent O(1), and two equivalent O(8) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(7) and three equivalent O(8) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(8) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. P(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Ta(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one Li(1), and two equivalent Ta(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Li(2), one Ta(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(2), and two equivalent Ta(2) atoms. is represented by the CIF card [CIF]
data_K3Li2Ta6(PO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.477
_cell_length_b   8.477
_cell_length_c   8.477
_cell_angle_alpha   103.343
_cell_angle_beta   103.343
_cell_angle_gamma   103.343
_symmetry_Int_Tables_number   1
_cell_volume   550.211
_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  0.085  0.699  0.396  1.0
  K  K1  1  0.699  0.396  0.085  1.0
  K  K2  1  0.396  0.085  0.699  1.0
  Li  Li3  1  0.638  0.638  0.638  1.0
  Li  Li4  1  0.362  0.362  0.362  1.0
  Ta  Ta5  1  0.843  0.975  0.653  1.0
  Ta  Ta6  1  0.653  0.843  0.975  1.0
  Ta  Ta7  1  0.157  0.347  0.024  1.0
  Ta  Ta8  1  0.975  0.653  0.843  1.0
  Ta  Ta9  1  0.024  0.157  0.347  1.0
  Ta  Ta10  1  0.347  0.024  0.157  1.0
  P  P11  1  0.500  0.719  0.283  1.0
  P  P12  1  0.283  0.500  0.719  1.0
  P  P13  1  0.719  0.283  0.500  1.0
  O  O14  1  0.500  0.976  0.026  1.0
  O  O15  1  0.845  0.000  0.154  1.0
  O  O16  1  0.417  0.864  0.298  1.0
  O  O17  1  0.684  0.929  0.791  1.0
  O  O18  1  0.154  0.845  0.000  1.0
  O  O19  1  0.581  0.702  0.136  1.0
  O  O20  1  0.638  0.753  0.454  1.0
  O  O21  1  0.362  0.547  0.250  1.0
  O  O22  1  0.929  0.791  0.684  1.0
  O  O23  1  0.136  0.581  0.702  1.0
  O  O24  1  0.454  0.638  0.753  1.0
  O  O25  1  0.791  0.684  0.929  1.0
  O  O26  1  0.026  0.500  0.976  1.0
  O  O27  1  0.071  0.317  0.209  1.0
  O  O28  1  0.250  0.362  0.547  1.0
  O  O29  1  0.298  0.417  0.864  1.0
  O  O30  1  0.317  0.209  0.071  1.0
  O  O31  1  0.753  0.454  0.638  1.0
  O  O32  1  0.547  0.250  0.362  1.0
  O  O33  1  0.864  0.298  0.417  1.0
  O  O34  1  0.209  0.071  0.317  1.0
  O  O35  1  0.702  0.136  0.581  1.0
  O  O36  1  0.000  0.154  0.845  1.0
  O  O37  1  0.976  0.026  0.500  1.0
[/CIF]
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The compound described by K3Li2Ta6(PO8)3 crystallizes in the trigonal R3 space group. K(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), one O(5), one O(7), two equivalent O(1), and two equivalent O(8) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(6) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(7) and three equivalent O(8) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. In the second Ta site, Ta(2) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(8) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-36°. P(1) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), one Ta(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one Li(1), and two equivalent Ta(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Li(2), one Ta(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(2), and two equivalent Ta(2) atoms. is represented by the CIF card [CIF]
data_K3Li2Ta6(PO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.477
_cell_length_b   8.477
_cell_length_c   8.477
_cell_angle_alpha   103.343
_cell_angle_beta   103.343
_cell_angle_gamma   103.343
_symmetry_Int_Tables_number   1
_cell_volume   550.211
_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  0.085  0.699  0.396  1.0
  K  K1  1  0.699  0.396  0.085  1.0
  K  K2  1  0.396  0.085  0.699  1.0
  Li  Li3  1  0.638  0.638  0.638  1.0
  Li  Li4  1  0.362  0.362  0.362  1.0
  Ta  Ta5  1  0.843  0.975  0.653  1.0
  Ta  Ta6  1  0.653  0.843  0.975  1.0
  Ta  Ta7  1  0.157  0.347  0.024  1.0
  Ta  Ta8  1  0.975  0.653  0.843  1.0
  Ta  Ta9  1  0.024  0.157  0.347  1.0
  Ta  Ta10  1  0.347  0.024  0.157  1.0
  P  P11  1  0.500  0.719  0.283  1.0
  P  P12  1  0.283  0.500  0.719  1.0
  P  P13  1  0.719  0.283  0.500  1.0
  O  O14  1  0.500  0.976  0.026  1.0
  O  O15  1  0.845  0.000  0.154  1.0
  O  O16  1  0.417  0.864  0.298  1.0
  O  O17  1  0.684  0.929  0.791  1.0
  O  O18  1  0.154  0.845  0.000  1.0
  O  O19  1  0.581  0.702  0.136  1.0
  O  O20  1  0.638  0.753  0.454  1.0
  O  O21  1  0.362  0.547  0.250  1.0
  O  O22  1  0.929  0.791  0.684  1.0
  O  O23  1  0.136  0.581  0.702  1.0
  O  O24  1  0.454  0.638  0.753  1.0
  O  O25  1  0.791  0.684  0.929  1.0
  O  O26  1  0.026  0.500  0.976  1.0
  O  O27  1  0.071  0.317  0.209  1.0
  O  O28  1  0.250  0.362  0.547  1.0
  O  O29  1  0.298  0.417  0.864  1.0
  O  O30  1  0.317  0.209  0.071  1.0
  O  O31  1  0.753  0.454  0.638  1.0
  O  O32  1  0.547  0.250  0.362  1.0
  O  O33  1  0.864  0.298  0.417  1.0
  O  O34  1  0.209  0.071  0.317  1.0
  O  O35  1  0.702  0.136  0.581  1.0
  O  O36  1  0.000  0.154  0.845  1.0
  O  O37  1  0.976  0.026  0.500  1.0
[/CIF]
.