The compound described by LuGaO3 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. Ga(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Ga(1) atoms to form distorted corner-sharing OLu2Ga2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_LuGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.538
_cell_length_c   7.584
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.754
_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  0.022  0.072  0.750  1.0
  Lu  Lu1  1  0.478  0.572  0.750  1.0
  Lu  Lu2  1  0.522  0.428  0.250  1.0
  Lu  Lu3  1  0.978  0.928  0.250  1.0
  Ga  Ga4  1  0.000  0.500  0.500  1.0
  Ga  Ga5  1  0.500  0.000  0.500  1.0
  Ga  Ga6  1  0.500  0.000  0.000  1.0
  Ga  Ga7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.125  0.549  0.250  1.0
  O  O9  1  0.190  0.807  0.563  1.0
  O  O10  1  0.190  0.807  0.937  1.0
  O  O11  1  0.310  0.307  0.937  1.0
  O  O12  1  0.310  0.307  0.563  1.0
  O  O13  1  0.375  0.049  0.250  1.0
  O  O14  1  0.625  0.951  0.750  1.0
  O  O15  1  0.690  0.693  0.063  1.0
  O  O16  1  0.690  0.693  0.437  1.0
  O  O17  1  0.810  0.193  0.437  1.0
  O  O18  1  0.810  0.193  0.063  1.0
  O  O19  1  0.875  0.451  0.750  1.0
[/CIF]
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The compound described by LuGaO3 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. Ga(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Ga(1) atoms to form distorted corner-sharing OLu2Ga2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_LuGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.538
_cell_length_c   7.584
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.754
_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  0.022  0.072  0.750  1.0
  Lu  Lu1  1  0.478  0.572  0.750  1.0
  Lu  Lu2  1  0.522  0.428  0.250  1.0
  Lu  Lu3  1  0.978  0.928  0.250  1.0
  Ga  Ga4  1  0.000  0.500  0.500  1.0
  Ga  Ga5  1  0.500  0.000  0.500  1.0
  Ga  Ga6  1  0.500  0.000  0.000  1.0
  Ga  Ga7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.125  0.549  0.250  1.0
  O  O9  1  0.190  0.807  0.563  1.0
  O  O10  1  0.190  0.807  0.937  1.0
  O  O11  1  0.310  0.307  0.937  1.0
  O  O12  1  0.310  0.307  0.563  1.0
  O  O13  1  0.375  0.049  0.250  1.0
  O  O14  1  0.625  0.951  0.750  1.0
  O  O15  1  0.690  0.693  0.063  1.0
  O  O16  1  0.690  0.693  0.437  1.0
  O  O17  1  0.810  0.193  0.437  1.0
  O  O18  1  0.810  0.193  0.063  1.0
  O  O19  1  0.875  0.451  0.750  1.0
[/CIF]
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