The structure described by CsLiTa(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Li(1), one O(2), one O(4), one O(5), one O(8), two equivalent O(7), and three equivalent O(3) atoms. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one O(3), one O(5), and one O(7) atom. Ta(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form TaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-36°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cs(1), one Ta(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to three equivalent Cs(1), one Li(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cs(1), one Li(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Ta(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Li(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(2) atom. is represented by the CIF card [CIF]
data_CsLiTa(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.129
_cell_length_c   8.251
_cell_angle_alpha   88.142
_cell_angle_beta   83.865
_cell_angle_gamma   63.030
_symmetry_Int_Tables_number   1
_cell_volume   200.930
_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
  Cs  Cs0  1  0.040  0.982  0.529  1.0
  Li  Li1  1  0.520  0.192  0.381  1.0
  Ta  Ta2  1  0.974  0.005  0.997  1.0
  P  P3  1  0.593  0.676  0.189  1.0
  P  P4  1  0.366  0.348  0.794  1.0
  O  O5  1  0.765  0.763  0.055  1.0
  O  O6  1  0.219  0.685  0.828  1.0
  O  O7  1  0.384  0.296  0.610  1.0
  O  O8  1  0.277  0.810  0.153  1.0
  O  O9  1  0.712  0.332  0.188  1.0
  O  O10  1  0.199  0.214  0.899  1.0
  O  O11  1  0.606  0.787  0.356  1.0
  O  O12  1  0.669  0.222  0.848  1.0
[/CIF]
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The structure described by CsLiTa(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 10-coordinate geometry to one Li(1), one O(2), one O(4), one O(5), one O(8), two equivalent O(7), and three equivalent O(3) atoms. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one O(3), one O(5), and one O(7) atom. Ta(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form TaO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-36°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cs(1), one Ta(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to three equivalent Cs(1), one Li(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Cs(1), one Li(1), one Ta(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Ta(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Li(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(2) atom. is represented by the CIF card [CIF]
data_CsLiTa(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   5.129
_cell_length_c   8.251
_cell_angle_alpha   88.142
_cell_angle_beta   83.865
_cell_angle_gamma   63.030
_symmetry_Int_Tables_number   1
_cell_volume   200.930
_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
  Cs  Cs0  1  0.040  0.982  0.529  1.0
  Li  Li1  1  0.520  0.192  0.381  1.0
  Ta  Ta2  1  0.974  0.005  0.997  1.0
  P  P3  1  0.593  0.676  0.189  1.0
  P  P4  1  0.366  0.348  0.794  1.0
  O  O5  1  0.765  0.763  0.055  1.0
  O  O6  1  0.219  0.685  0.828  1.0
  O  O7  1  0.384  0.296  0.610  1.0
  O  O8  1  0.277  0.810  0.153  1.0
  O  O9  1  0.712  0.332  0.188  1.0
  O  O10  1  0.199  0.214  0.899  1.0
  O  O11  1  0.606  0.787  0.356  1.0
  O  O12  1  0.669  0.222  0.848  1.0
[/CIF]
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