The material described by LuAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Al(1) atoms to form distorted corner-sharing OLu2Al2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_LuAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.120
_cell_length_b   5.362
_cell_length_c   7.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.061
_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
  Lu  Lu0  1  0.017  0.936  0.750  1.0
  Lu  Lu1  1  0.483  0.436  0.750  1.0
  Lu  Lu2  1  0.517  0.564  0.250  1.0
  Lu  Lu3  1  0.983  0.064  0.250  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  Al  Al6  1  0.500  0.000  0.000  1.0
  Al  Al7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.102  0.467  0.250  1.0
  O  O9  1  0.199  0.200  0.553  1.0
  O  O10  1  0.199  0.200  0.947  1.0
  O  O11  1  0.301  0.700  0.947  1.0
  O  O12  1  0.301  0.700  0.553  1.0
  O  O13  1  0.398  0.967  0.250  1.0
  O  O14  1  0.602  0.033  0.750  1.0
  O  O15  1  0.699  0.300  0.053  1.0
  O  O16  1  0.699  0.300  0.447  1.0
  O  O17  1  0.801  0.800  0.053  1.0
  O  O18  1  0.801  0.800  0.447  1.0
  O  O19  1  0.898  0.533  0.750  1.0
[/CIF]
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The material described by LuAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Al(1) atoms to form distorted corner-sharing OLu2Al2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_LuAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.120
_cell_length_b   5.362
_cell_length_c   7.360
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   202.061
_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
  Lu  Lu0  1  0.017  0.936  0.750  1.0
  Lu  Lu1  1  0.483  0.436  0.750  1.0
  Lu  Lu2  1  0.517  0.564  0.250  1.0
  Lu  Lu3  1  0.983  0.064  0.250  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.000  0.500  0.500  1.0
  Al  Al6  1  0.500  0.000  0.000  1.0
  Al  Al7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.102  0.467  0.250  1.0
  O  O9  1  0.199  0.200  0.553  1.0
  O  O10  1  0.199  0.200  0.947  1.0
  O  O11  1  0.301  0.700  0.947  1.0
  O  O12  1  0.301  0.700  0.553  1.0
  O  O13  1  0.398  0.967  0.250  1.0
  O  O14  1  0.602  0.033  0.750  1.0
  O  O15  1  0.699  0.300  0.053  1.0
  O  O16  1  0.699  0.300  0.447  1.0
  O  O17  1  0.801  0.800  0.053  1.0
  O  O18  1  0.801  0.800  0.447  1.0
  O  O19  1  0.898  0.533  0.750  1.0
[/CIF]
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