The material described by MnAlO3 crystallizes in the hexagonal P6_3/mmc space group. Mn(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form MnO5 trigonal bipyramids that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. Al(1) is bonded to six equivalent O(1) atoms to form distorted AlO6 octahedra that share corners with six equivalent Mn(1)O5 trigonal bipyramids and edges with six equivalent Al(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the second O site, O(1) is bonded to one Mn(1) and three equivalent Al(1) atoms to form a mixture of corner and edge-sharing OMnAl3 tetrahedra. is represented by the CIF card [CIF]
data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.231
_cell_length_b   3.231
_cell_length_c   11.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   103.624
_cell_formula_units_Z   2
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  0.667  0.333  0.750  1.0
  Mn  Mn1  1  0.333  0.667  0.250  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.333  0.667  0.424  1.0
  O  O5  1  0.667  0.333  0.924  1.0
  O  O6  1  0.667  0.333  0.576  1.0
  O  O7  1  0.333  0.667  0.076  1.0
  O  O8  1  0.000  0.000  0.250  1.0
  O  O9  1  0.000  0.000  0.750  1.0
[/CIF]
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The material described by MnAlO3 crystallizes in the hexagonal P6_3/mmc space group. Mn(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form MnO5 trigonal bipyramids that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. Al(1) is bonded to six equivalent O(1) atoms to form distorted AlO6 octahedra that share corners with six equivalent Mn(1)O5 trigonal bipyramids and edges with six equivalent Al(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the second O site, O(1) is bonded to one Mn(1) and three equivalent Al(1) atoms to form a mixture of corner and edge-sharing OMnAl3 tetrahedra. is represented by the CIF card [CIF]
data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.231
_cell_length_b   3.231
_cell_length_c   11.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   103.624
_cell_formula_units_Z   2
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  0.667  0.333  0.750  1.0
  Mn  Mn1  1  0.333  0.667  0.250  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.333  0.667  0.424  1.0
  O  O5  1  0.667  0.333  0.924  1.0
  O  O6  1  0.667  0.333  0.576  1.0
  O  O7  1  0.333  0.667  0.076  1.0
  O  O8  1  0.000  0.000  0.250  1.0
  O  O9  1  0.000  0.000  0.750  1.0
[/CIF]
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