The crystal structure described by MoAlN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), and two equivalent N(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(3), one N(4), and one N(6) atom to form corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(5), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing AlN4 trigonal pyramids. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mo(1), one Al(1), and one Al(2) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Al(1) atom. In the fourth N site, N(4) is bonded in a distorted see-saw-like geometry to one Mo(2), one Al(1), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Al(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.904
_cell_length_b   5.498
_cell_length_c   8.684
_cell_angle_alpha   119.805
_cell_angle_beta   112.850
_cell_angle_gamma   114.300
_symmetry_Int_Tables_number   1
_cell_volume   297.448
_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  0.717  0.827  0.497  1.0
  Al  Al1  1  0.283  0.173  0.503  1.0
  Al  Al2  1  0.662  0.353  0.641  1.0
  Al  Al3  1  0.338  0.647  0.359  1.0
  Mo  Mo4  1  0.957  0.674  0.677  1.0
  Mo  Mo5  1  0.043  0.326  0.323  1.0
  Mo  Mo6  1  0.644  0.675  0.017  1.0
  Mo  Mo7  1  0.356  0.325  0.983  1.0
  N  N8  1  0.767  0.621  0.590  1.0
  N  N9  1  0.233  0.379  0.410  1.0
  N  N10  1  0.828  0.258  0.299  1.0
  N  N11  1  0.172  0.742  0.701  1.0
  N  N12  1  0.926  0.416  0.744  1.0
  N  N13  1  0.074  0.584  0.256  1.0
  N  N14  1  0.466  0.224  0.588  1.0
  N  N15  1  0.534  0.776  0.412  1.0
  N  N16  1  0.809  0.703  0.001  1.0
  N  N17  1  0.191  0.297  0.999  1.0
  N  N18  1  0.400  0.494  0.854  1.0
  N  N19  1  0.600  0.506  0.146  1.0
[/CIF]
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The crystal structure described by MoAlN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(5), and two equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), and two equivalent N(6) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(3), one N(4), and one N(6) atom to form corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(5), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing AlN4 trigonal pyramids. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mo(1), one Al(1), and one Al(2) atom. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one Al(1) atom. In the fourth N site, N(4) is bonded in a distorted see-saw-like geometry to one Mo(2), one Al(1), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Al(2) atom. In the sixth N site, N(6) is bonded in a distorted T-shaped geometry to two equivalent Mo(2) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.904
_cell_length_b   5.498
_cell_length_c   8.684
_cell_angle_alpha   119.805
_cell_angle_beta   112.850
_cell_angle_gamma   114.300
_symmetry_Int_Tables_number   1
_cell_volume   297.448
_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  0.717  0.827  0.497  1.0
  Al  Al1  1  0.283  0.173  0.503  1.0
  Al  Al2  1  0.662  0.353  0.641  1.0
  Al  Al3  1  0.338  0.647  0.359  1.0
  Mo  Mo4  1  0.957  0.674  0.677  1.0
  Mo  Mo5  1  0.043  0.326  0.323  1.0
  Mo  Mo6  1  0.644  0.675  0.017  1.0
  Mo  Mo7  1  0.356  0.325  0.983  1.0
  N  N8  1  0.767  0.621  0.590  1.0
  N  N9  1  0.233  0.379  0.410  1.0
  N  N10  1  0.828  0.258  0.299  1.0
  N  N11  1  0.172  0.742  0.701  1.0
  N  N12  1  0.926  0.416  0.744  1.0
  N  N13  1  0.074  0.584  0.256  1.0
  N  N14  1  0.466  0.224  0.588  1.0
  N  N15  1  0.534  0.776  0.412  1.0
  N  N16  1  0.809  0.703  0.001  1.0
  N  N17  1  0.191  0.297  0.999  1.0
  N  N18  1  0.400  0.494  0.854  1.0
  N  N19  1  0.600  0.506  0.146  1.0
[/CIF]
.