The crystal structure described by MnAlO3 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with eight equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 55-56°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 trigonal pyramids that share corners with eight equivalent Mn(1)O6 octahedra and corners with two equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-83°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.874
_cell_length_b   4.960
_cell_length_c   8.303
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.730
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Al  Al4  1  0.484  0.008  0.250  1.0
  Al  Al5  1  0.984  0.492  0.750  1.0
  Al  Al6  1  0.016  0.508  0.250  1.0
  Al  Al7  1  0.516  0.992  0.750  1.0
  O  O8  1  0.161  0.327  0.915  1.0
  O  O9  1  0.661  0.173  0.085  1.0
  O  O10  1  0.339  0.827  0.585  1.0
  O  O11  1  0.839  0.673  0.415  1.0
  O  O12  1  0.839  0.673  0.085  1.0
  O  O13  1  0.339  0.827  0.915  1.0
  O  O14  1  0.661  0.173  0.415  1.0
  O  O15  1  0.161  0.327  0.585  1.0
  O  O16  1  0.649  0.333  0.750  1.0
  O  O17  1  0.149  0.167  0.250  1.0
  O  O18  1  0.851  0.833  0.750  1.0
  O  O19  1  0.351  0.667  0.250  1.0
[/CIF]
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The crystal structure described by MnAlO3 crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with eight equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 55-56°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 trigonal pyramids that share corners with eight equivalent Mn(1)O6 octahedra and corners with two equivalent Al(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-83°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mn(1) and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mn(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.874
_cell_length_b   4.960
_cell_length_c   8.303
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.730
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Al  Al4  1  0.484  0.008  0.250  1.0
  Al  Al5  1  0.984  0.492  0.750  1.0
  Al  Al6  1  0.016  0.508  0.250  1.0
  Al  Al7  1  0.516  0.992  0.750  1.0
  O  O8  1  0.161  0.327  0.915  1.0
  O  O9  1  0.661  0.173  0.085  1.0
  O  O10  1  0.339  0.827  0.585  1.0
  O  O11  1  0.839  0.673  0.415  1.0
  O  O12  1  0.839  0.673  0.085  1.0
  O  O13  1  0.339  0.827  0.915  1.0
  O  O14  1  0.661  0.173  0.415  1.0
  O  O15  1  0.161  0.327  0.585  1.0
  O  O16  1  0.649  0.333  0.750  1.0
  O  O17  1  0.149  0.167  0.250  1.0
  O  O18  1  0.851  0.833  0.750  1.0
  O  O19  1  0.351  0.667  0.250  1.0
[/CIF]
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