The material described by GdAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Gd(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_GdAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   5.305
_cell_length_c   7.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.093
_cell_formula_units_Z   4
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
  Gd  Gd0  1  0.009  0.960  0.750  1.0
  Gd  Gd1  1  0.509  0.540  0.250  1.0
  Gd  Gd2  1  0.491  0.460  0.750  1.0
  Gd  Gd3  1  0.991  0.040  0.250  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  1.000  0.500  0.500  1.0
  Al  Al6  1  1.000  0.500  0.000  1.0
  Al  Al7  1  0.500  0.000  1.000  1.0
  O  O8  1  0.715  0.286  0.461  1.0
  O  O9  1  0.215  0.214  0.539  1.0
  O  O10  1  0.785  0.786  0.039  1.0
  O  O11  1  0.285  0.714  0.961  1.0
  O  O12  1  0.285  0.714  0.539  1.0
  O  O13  1  0.785  0.786  0.461  1.0
  O  O14  1  0.215  0.214  0.961  1.0
  O  O15  1  0.715  0.286  0.039  1.0
  O  O16  1  0.073  0.485  0.250  1.0
  O  O17  1  0.573  0.015  0.750  1.0
  O  O18  1  0.427  0.985  0.250  1.0
  O  O19  1  0.927  0.515  0.750  1.0
[/CIF]
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The material described by GdAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Gd(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_GdAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   5.305
_cell_length_c   7.446
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.093
_cell_formula_units_Z   4
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
  Gd  Gd0  1  0.009  0.960  0.750  1.0
  Gd  Gd1  1  0.509  0.540  0.250  1.0
  Gd  Gd2  1  0.491  0.460  0.750  1.0
  Gd  Gd3  1  0.991  0.040  0.250  1.0
  Al  Al4  1  0.500  0.000  0.500  1.0
  Al  Al5  1  1.000  0.500  0.500  1.0
  Al  Al6  1  1.000  0.500  0.000  1.0
  Al  Al7  1  0.500  0.000  1.000  1.0
  O  O8  1  0.715  0.286  0.461  1.0
  O  O9  1  0.215  0.214  0.539  1.0
  O  O10  1  0.785  0.786  0.039  1.0
  O  O11  1  0.285  0.714  0.961  1.0
  O  O12  1  0.285  0.714  0.539  1.0
  O  O13  1  0.785  0.786  0.461  1.0
  O  O14  1  0.215  0.214  0.961  1.0
  O  O15  1  0.715  0.286  0.039  1.0
  O  O16  1  0.073  0.485  0.250  1.0
  O  O17  1  0.573  0.015  0.750  1.0
  O  O18  1  0.427  0.985  0.250  1.0
  O  O19  1  0.927  0.515  0.750  1.0
[/CIF]
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