The crystal structure described by TaOPO4 crystallizes in the tetragonal P4/nmm space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two 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 linear geometry to two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.515
_cell_length_b   6.515
_cell_length_c   4.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.910
_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
  Ta  Ta0  1  0.500  0.000  0.236  1.0
  Ta  Ta1  1  0.000  0.500  0.764  1.0
  P  P2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.195  0.000  0.284  1.0
  O  O5  1  0.500  0.305  0.284  1.0
  O  O6  1  0.000  0.500  0.215  1.0
  O  O7  1  0.500  0.000  0.785  1.0
  O  O8  1  0.500  0.695  0.284  1.0
  O  O9  1  0.805  0.000  0.284  1.0
  O  O10  1  0.695  0.500  0.716  1.0
  O  O11  1  0.000  0.805  0.716  1.0
  O  O12  1  0.000  0.195  0.716  1.0
  O  O13  1  0.305  0.500  0.716  1.0
[/CIF]
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The crystal structure described by TaOPO4 crystallizes in the tetragonal P4/nmm space group. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two 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 linear geometry to two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.515
_cell_length_b   6.515
_cell_length_c   4.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.910
_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
  Ta  Ta0  1  0.500  0.000  0.236  1.0
  Ta  Ta1  1  0.000  0.500  0.764  1.0
  P  P2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.195  0.000  0.284  1.0
  O  O5  1  0.500  0.305  0.284  1.0
  O  O6  1  0.000  0.500  0.215  1.0
  O  O7  1  0.500  0.000  0.785  1.0
  O  O8  1  0.500  0.695  0.284  1.0
  O  O9  1  0.805  0.000  0.284  1.0
  O  O10  1  0.695  0.500  0.716  1.0
  O  O11  1  0.000  0.805  0.716  1.0
  O  O12  1  0.000  0.195  0.716  1.0
  O  O13  1  0.305  0.500  0.716  1.0
[/CIF]
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