The material structure described by ScGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(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 42-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Ga(1) atoms to form distorted corner-sharing OSc2Ga2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_ScGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   5.384
_cell_length_c   7.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.957
_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
  Sc  Sc0  1  0.024  0.930  0.750  1.0
  Sc  Sc1  1  0.476  0.430  0.750  1.0
  Sc  Sc2  1  0.524  0.570  0.250  1.0
  Sc  Sc3  1  0.976  0.070  0.250  1.0
  Ga  Ga4  1  0.000  0.500  0.000  1.0
  Ga  Ga5  1  0.000  0.500  0.500  1.0
  Ga  Ga6  1  0.500  0.000  0.000  1.0
  Ga  Ga7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.141  0.438  0.250  1.0
  O  O9  1  0.186  0.189  0.572  1.0
  O  O10  1  0.186  0.189  0.928  1.0
  O  O11  1  0.314  0.689  0.572  1.0
  O  O12  1  0.314  0.689  0.928  1.0
  O  O13  1  0.359  0.938  0.250  1.0
  O  O14  1  0.641  0.062  0.750  1.0
  O  O15  1  0.686  0.311  0.072  1.0
  O  O16  1  0.686  0.311  0.428  1.0
  O  O17  1  0.814  0.811  0.072  1.0
  O  O18  1  0.814  0.811  0.428  1.0
  O  O19  1  0.859  0.562  0.750  1.0
[/CIF]
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The material structure described by ScGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sc(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 42-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Ga(1) atoms to form distorted corner-sharing OSc2Ga2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Ga(1) atoms. is represented by the CIF card [CIF]
data_ScGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   5.384
_cell_length_c   7.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.957
_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
  Sc  Sc0  1  0.024  0.930  0.750  1.0
  Sc  Sc1  1  0.476  0.430  0.750  1.0
  Sc  Sc2  1  0.524  0.570  0.250  1.0
  Sc  Sc3  1  0.976  0.070  0.250  1.0
  Ga  Ga4  1  0.000  0.500  0.000  1.0
  Ga  Ga5  1  0.000  0.500  0.500  1.0
  Ga  Ga6  1  0.500  0.000  0.000  1.0
  Ga  Ga7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.141  0.438  0.250  1.0
  O  O9  1  0.186  0.189  0.572  1.0
  O  O10  1  0.186  0.189  0.928  1.0
  O  O11  1  0.314  0.689  0.572  1.0
  O  O12  1  0.314  0.689  0.928  1.0
  O  O13  1  0.359  0.938  0.250  1.0
  O  O14  1  0.641  0.062  0.750  1.0
  O  O15  1  0.686  0.311  0.072  1.0
  O  O16  1  0.686  0.311  0.428  1.0
  O  O17  1  0.814  0.811  0.072  1.0
  O  O18  1  0.814  0.811  0.428  1.0
  O  O19  1  0.859  0.562  0.750  1.0
[/CIF]
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