The structure described by MnAlO3 crystallizes in the hexagonal P6_3cm space group. Mn(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MnO5 trigonal bipyramids that share corners with four equivalent Al(1)O6 octahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 64-67°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted AlO6 octahedra that share corners with six equivalent Mn(1)O5 trigonal bipyramids and edges with three equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Mn(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OMnAl3 tetrahedra. In the fourth O site, O(4) is bonded to one Mn(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OMnAl3 tetrahedra. is represented by the CIF file [CIF]
data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   5.604
_cell_length_c   11.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   309.961
_cell_formula_units_Z   6
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  0.000  0.502  1.0
  Mn  Mn1  1  0.667  0.667  0.002  1.0
  Mn  Mn2  1  0.000  0.333  0.002  1.0
  Mn  Mn3  1  0.000  0.667  0.502  1.0
  Mn  Mn4  1  0.333  0.333  0.502  1.0
  Mn  Mn5  1  0.333  0.000  0.002  1.0
  Al  Al6  1  0.667  0.333  0.251  1.0
  Al  Al7  1  0.333  0.667  0.751  1.0
  Al  Al8  1  0.667  0.333  0.751  1.0
  Al  Al9  1  0.333  0.667  0.251  1.0
  Al  Al10  1  0.000  0.000  0.754  1.0
  Al  Al11  1  0.000  0.000  0.254  1.0
  O  O12  1  0.667  0.333  0.009  1.0
  O  O13  1  0.333  0.667  0.509  1.0
  O  O14  1  0.667  0.333  0.509  1.0
  O  O15  1  0.333  0.667  0.009  1.0
  O  O16  1  0.000  0.000  0.985  1.0
  O  O17  1  0.000  0.000  0.485  1.0
  O  O18  1  0.346  0.000  0.827  1.0
  O  O19  1  0.346  0.346  0.327  1.0
  O  O20  1  0.000  0.654  0.327  1.0
  O  O21  1  0.000  0.346  0.827  1.0
  O  O22  1  0.654  0.654  0.827  1.0
  O  O23  1  0.654  0.000  0.327  1.0
  O  O24  1  0.322  0.000  0.176  1.0
  O  O25  1  0.322  0.322  0.676  1.0
  O  O26  1  0.000  0.678  0.676  1.0
  O  O27  1  0.000  0.322  0.176  1.0
  O  O28  1  0.678  0.678  0.176  1.0
  O  O29  1  0.678  0.000  0.676  1.0
[/CIF]
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The structure described by MnAlO3 crystallizes in the hexagonal P6_3cm space group. Mn(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form MnO5 trigonal bipyramids that share corners with four equivalent Al(1)O6 octahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 64-67°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form distorted AlO6 octahedra that share corners with six equivalent Mn(1)O5 trigonal bipyramids and edges with three equivalent Al(1)O6 octahedra. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Mn(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OMnAl3 tetrahedra. In the fourth O site, O(4) is bonded to one Mn(1), one Al(2), and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OMnAl3 tetrahedra. is represented by the CIF file [CIF]
data_MnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   5.604
_cell_length_c   11.395
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   309.961
_cell_formula_units_Z   6
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  0.000  0.502  1.0
  Mn  Mn1  1  0.667  0.667  0.002  1.0
  Mn  Mn2  1  0.000  0.333  0.002  1.0
  Mn  Mn3  1  0.000  0.667  0.502  1.0
  Mn  Mn4  1  0.333  0.333  0.502  1.0
  Mn  Mn5  1  0.333  0.000  0.002  1.0
  Al  Al6  1  0.667  0.333  0.251  1.0
  Al  Al7  1  0.333  0.667  0.751  1.0
  Al  Al8  1  0.667  0.333  0.751  1.0
  Al  Al9  1  0.333  0.667  0.251  1.0
  Al  Al10  1  0.000  0.000  0.754  1.0
  Al  Al11  1  0.000  0.000  0.254  1.0
  O  O12  1  0.667  0.333  0.009  1.0
  O  O13  1  0.333  0.667  0.509  1.0
  O  O14  1  0.667  0.333  0.509  1.0
  O  O15  1  0.333  0.667  0.009  1.0
  O  O16  1  0.000  0.000  0.985  1.0
  O  O17  1  0.000  0.000  0.485  1.0
  O  O18  1  0.346  0.000  0.827  1.0
  O  O19  1  0.346  0.346  0.327  1.0
  O  O20  1  0.000  0.654  0.327  1.0
  O  O21  1  0.000  0.346  0.827  1.0
  O  O22  1  0.654  0.654  0.827  1.0
  O  O23  1  0.654  0.000  0.327  1.0
  O  O24  1  0.322  0.000  0.176  1.0
  O  O25  1  0.322  0.322  0.676  1.0
  O  O26  1  0.000  0.678  0.676  1.0
  O  O27  1  0.000  0.322  0.176  1.0
  O  O28  1  0.678  0.678  0.176  1.0
  O  O29  1  0.678  0.000  0.676  1.0
[/CIF]
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