The crystal structure described by TaAlO4 crystallizes in the monoclinic C2/m space group. Ta(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and one Al(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Al(1) atom. In the fourth O site, O(4) is bonded to one Ta(1) and three equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OTaAl3 trigonal pyramids. is represented by the CIF card [CIF]
data_TaAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.779
_cell_length_b   6.355
_cell_length_c   6.462
_cell_angle_alpha   106.887
_cell_angle_beta   90.000
_cell_angle_gamma   107.297
_symmetry_Int_Tables_number   1
_cell_volume   141.135
_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  0.894  0.788  0.766  1.0
  Ta  Ta1  1  0.106  0.212  0.234  1.0
  Al  Al2  1  0.799  0.598  0.179  1.0
  Al  Al3  1  0.201  0.402  0.821  1.0
  O  O4  1  0.358  0.716  0.798  1.0
  O  O5  1  0.642  0.284  0.202  1.0
  O  O6  1  0.942  0.884  0.135  1.0
  O  O7  1  0.058  0.116  0.865  1.0
  O  O8  1  0.141  0.283  0.527  1.0
  O  O9  1  0.859  0.717  0.473  1.0
  O  O10  1  0.263  0.525  0.142  1.0
  O  O11  1  0.737  0.475  0.858  1.0
[/CIF]
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The crystal structure described by TaAlO4 crystallizes in the monoclinic C2/m space group. Ta(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and one Al(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Al(1) atom. In the fourth O site, O(4) is bonded to one Ta(1) and three equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OTaAl3 trigonal pyramids. is represented by the CIF card [CIF]
data_TaAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.779
_cell_length_b   6.355
_cell_length_c   6.462
_cell_angle_alpha   106.887
_cell_angle_beta   90.000
_cell_angle_gamma   107.297
_symmetry_Int_Tables_number   1
_cell_volume   141.135
_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  0.894  0.788  0.766  1.0
  Ta  Ta1  1  0.106  0.212  0.234  1.0
  Al  Al2  1  0.799  0.598  0.179  1.0
  Al  Al3  1  0.201  0.402  0.821  1.0
  O  O4  1  0.358  0.716  0.798  1.0
  O  O5  1  0.642  0.284  0.202  1.0
  O  O6  1  0.942  0.884  0.135  1.0
  O  O7  1  0.058  0.116  0.865  1.0
  O  O8  1  0.141  0.283  0.527  1.0
  O  O9  1  0.859  0.717  0.473  1.0
  O  O10  1  0.263  0.525  0.142  1.0
  O  O11  1  0.737  0.475  0.858  1.0
[/CIF]
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