The crystal structure described by MoAlO3 crystallizes in the orthorhombic Pnma space group. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and corners with eight equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with eight equivalent Mo(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-82°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mo(1) and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.195
_cell_length_b   5.221
_cell_length_c   8.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.553
_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
  Al  Al0  1  0.999  0.527  0.750  1.0
  Al  Al1  1  0.501  0.027  0.250  1.0
  Al  Al2  1  0.499  0.973  0.750  1.0
  Al  Al3  1  0.001  0.473  0.250  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  Mo  Mo5  1  0.000  0.000  0.500  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.647  0.854  0.411  1.0
  O  O9  1  0.853  0.354  0.589  1.0
  O  O10  1  0.147  0.646  0.089  1.0
  O  O11  1  0.353  0.146  0.911  1.0
  O  O12  1  0.353  0.146  0.589  1.0
  O  O13  1  0.147  0.646  0.411  1.0
  O  O14  1  0.853  0.354  0.911  1.0
  O  O15  1  0.647  0.854  0.089  1.0
  O  O16  1  0.657  0.354  0.250  1.0
  O  O17  1  0.843  0.854  0.750  1.0
  O  O18  1  0.157  0.146  0.250  1.0
  O  O19  1  0.343  0.646  0.750  1.0
[/CIF]
.
The crystal structure described by MoAlO3 crystallizes in the orthorhombic Pnma space group. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and corners with eight equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with eight equivalent Mo(1)O6 octahedra and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-82°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Mo(1) and one Al(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.195
_cell_length_b   5.221
_cell_length_c   8.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.553
_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
  Al  Al0  1  0.999  0.527  0.750  1.0
  Al  Al1  1  0.501  0.027  0.250  1.0
  Al  Al2  1  0.499  0.973  0.750  1.0
  Al  Al3  1  0.001  0.473  0.250  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  Mo  Mo5  1  0.000  0.000  0.500  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.647  0.854  0.411  1.0
  O  O9  1  0.853  0.354  0.589  1.0
  O  O10  1  0.147  0.646  0.089  1.0
  O  O11  1  0.353  0.146  0.911  1.0
  O  O12  1  0.353  0.146  0.589  1.0
  O  O13  1  0.147  0.646  0.411  1.0
  O  O14  1  0.853  0.354  0.911  1.0
  O  O15  1  0.647  0.854  0.089  1.0
  O  O16  1  0.657  0.354  0.250  1.0
  O  O17  1  0.843  0.854  0.750  1.0
  O  O18  1  0.157  0.146  0.250  1.0
  O  O19  1  0.343  0.646  0.750  1.0
[/CIF]
.