The crystal structure described by ScAlO3 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(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 range from 37-39°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form distorted corner-sharing OSc2Al2 trigonal pyramids. is represented by the CIF card [CIF]
data_ScAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.974
_cell_length_b   5.264
_cell_length_c   7.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.070
_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  0.478  0.432  0.750  1.0
  Sc  Sc1  1  0.978  0.068  0.250  1.0
  Sc  Sc2  1  0.022  0.932  0.750  1.0
  Sc  Sc3  1  0.522  0.568  0.250  1.0
  Al  Al4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.192  0.195  0.938  1.0
  O  O9  1  0.692  0.305  0.062  1.0
  O  O10  1  0.308  0.695  0.562  1.0
  O  O11  1  0.808  0.805  0.438  1.0
  O  O12  1  0.808  0.805  0.062  1.0
  O  O13  1  0.308  0.695  0.938  1.0
  O  O14  1  0.692  0.305  0.438  1.0
  O  O15  1  0.192  0.195  0.562  1.0
  O  O16  1  0.122  0.454  0.250  1.0
  O  O17  1  0.622  0.046  0.750  1.0
  O  O18  1  0.378  0.954  0.250  1.0
  O  O19  1  0.878  0.546  0.750  1.0
[/CIF]
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The crystal structure described by ScAlO3 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(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 range from 37-39°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded to two equivalent Sc(1) and two equivalent Al(1) atoms to form distorted corner-sharing OSc2Al2 trigonal pyramids. is represented by the CIF card [CIF]
data_ScAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.974
_cell_length_b   5.264
_cell_length_c   7.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.070
_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  0.478  0.432  0.750  1.0
  Sc  Sc1  1  0.978  0.068  0.250  1.0
  Sc  Sc2  1  0.022  0.932  0.750  1.0
  Sc  Sc3  1  0.522  0.568  0.250  1.0
  Al  Al4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.192  0.195  0.938  1.0
  O  O9  1  0.692  0.305  0.062  1.0
  O  O10  1  0.308  0.695  0.562  1.0
  O  O11  1  0.808  0.805  0.438  1.0
  O  O12  1  0.808  0.805  0.062  1.0
  O  O13  1  0.308  0.695  0.938  1.0
  O  O14  1  0.692  0.305  0.438  1.0
  O  O15  1  0.192  0.195  0.562  1.0
  O  O16  1  0.122  0.454  0.250  1.0
  O  O17  1  0.622  0.046  0.750  1.0
  O  O18  1  0.378  0.954  0.250  1.0
  O  O19  1  0.878  0.546  0.750  1.0
[/CIF]
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