The material described by CsTa(PO4)2 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ta(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CsTa(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.154
_cell_length_c   9.017
_cell_angle_alpha   87.186
_cell_angle_beta   87.186
_cell_angle_gamma   61.771
_symmetry_Int_Tables_number   1
_cell_volume   210.650
_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  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.645  0.645  0.192  1.0
  P  P3  1  0.355  0.355  0.808  1.0
  O  O4  1  0.791  0.791  0.085  1.0
  O  O5  1  0.685  0.212  0.854  1.0
  O  O6  1  0.324  0.324  0.648  1.0
  O  O7  1  0.788  0.315  0.146  1.0
  O  O8  1  0.315  0.788  0.146  1.0
  O  O9  1  0.209  0.209  0.915  1.0
  O  O10  1  0.676  0.676  0.352  1.0
  O  O11  1  0.212  0.685  0.854  1.0
[/CIF]
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The material described by CsTa(PO4)2 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ta(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cs(1), one Ta(1), and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CsTa(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.154
_cell_length_b   5.154
_cell_length_c   9.017
_cell_angle_alpha   87.186
_cell_angle_beta   87.186
_cell_angle_gamma   61.771
_symmetry_Int_Tables_number   1
_cell_volume   210.650
_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  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.645  0.645  0.192  1.0
  P  P3  1  0.355  0.355  0.808  1.0
  O  O4  1  0.791  0.791  0.085  1.0
  O  O5  1  0.685  0.212  0.854  1.0
  O  O6  1  0.324  0.324  0.648  1.0
  O  O7  1  0.788  0.315  0.146  1.0
  O  O8  1  0.315  0.788  0.146  1.0
  O  O9  1  0.209  0.209  0.915  1.0
  O  O10  1  0.676  0.676  0.352  1.0
  O  O11  1  0.212  0.685  0.854  1.0
[/CIF]
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