The material structure described by Na3MoN3 crystallizes in the monoclinic Cc space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(4), and one N(5) atom. In the second Na site, Na(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form distorted NaN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with two equivalent Mo(2)N4 tetrahedra, and edges with two equivalent Na(2)N4 tetrahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one N(2), one N(3), one N(4), and one N(6) atom. In the fifth Na site, Na(5) is bonded in a 4-coordinate geometry to one N(4), one N(5), and two equivalent N(2) atoms. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(3), and two equivalent N(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(2)N4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(1)N4 tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mo(1) atom. In the second N site, N(2) is bonded to one Na(1), one Na(4), one Na(6), two equivalent Na(5), and one Mo(1) atom to form a mixture of distorted edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(3), two equivalent Na(6), and one Mo(2) atom. In the fourth N site, N(4) is bonded to one Na(1), one Na(4), one Na(5), two equivalent Na(2), and one Mo(2) atom to form a mixture of edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Na(4), two equivalent Na(6), one Mo(1), and one Mo(2) atom. is represented by the CIF card [CIF]
data_Na3MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.729
_cell_length_b   8.729
_cell_length_c   6.328
_cell_angle_alpha   69.286
_cell_angle_beta   69.286
_cell_angle_gamma   77.142
_symmetry_Int_Tables_number   1
_cell_volume   419.256
_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
  Na  Na0  1  0.717  0.295  0.029  1.0
  Na  Na1  1  0.295  0.717  0.529  1.0
  Na  Na2  1  0.636  0.602  0.572  1.0
  Na  Na3  1  0.602  0.636  0.072  1.0
  Na  Na4  1  0.398  0.356  0.811  1.0
  Na  Na5  1  0.356  0.398  0.311  1.0
  Na  Na6  1  0.004  0.531  0.035  1.0
  Na  Na7  1  0.531  0.004  0.535  1.0
  Na  Na8  1  0.919  0.852  0.605  1.0
  Na  Na9  1  0.852  0.919  0.105  1.0
  Na  Na10  1  0.118  0.158  0.134  1.0
  Na  Na11  1  0.158  0.118  0.634  1.0
  Mo  Mo12  1  0.239  0.764  0.004  1.0
  Mo  Mo13  1  0.764  0.239  0.504  1.0
  Mo  Mo14  1  0.008  0.491  0.578  1.0
  Mo  Mo15  1  0.491  0.008  0.078  1.0
  N  N16  1  0.389  0.603  0.910  1.0
  N  N17  1  0.603  0.389  0.410  1.0
  N  N18  1  0.099  0.831  0.829  1.0
  N  N19  1  0.831  0.099  0.329  1.0
  N  N20  1  0.148  0.370  0.743  1.0
  N  N21  1  0.370  0.148  0.243  1.0
  N  N22  1  0.831  0.573  0.775  1.0
  N  N23  1  0.573  0.831  0.275  1.0
  N  N24  1  0.675  0.116  0.831  1.0
  N  N25  1  0.116  0.675  0.331  1.0
  N  N26  1  0.953  0.348  0.448  1.0
  N  N27  1  0.348  0.953  0.948  1.0
[/CIF]
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The material structure described by Na3MoN3 crystallizes in the monoclinic Cc space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(4), and one N(5) atom. In the second Na site, Na(2) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form distorted NaN4 tetrahedra that share corners with two equivalent Mo(1)N4 tetrahedra, corners with two equivalent Mo(2)N4 tetrahedra, and edges with two equivalent Na(2)N4 tetrahedra. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one N(5), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Na site, Na(4) is bonded in a 4-coordinate geometry to one N(2), one N(3), one N(4), and one N(6) atom. In the fifth Na site, Na(5) is bonded in a 4-coordinate geometry to one N(4), one N(5), and two equivalent N(2) atoms. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(3), and two equivalent N(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(2)N4 tetrahedra. In the second Mo site, Mo(2) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form MoN4 tetrahedra that share corners with two equivalent Na(2)N4 tetrahedra and corners with two equivalent Mo(1)N4 tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Mo(1) atom. In the second N site, N(2) is bonded to one Na(1), one Na(4), one Na(6), two equivalent Na(5), and one Mo(1) atom to form a mixture of distorted edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(3), two equivalent Na(6), and one Mo(2) atom. In the fourth N site, N(4) is bonded to one Na(1), one Na(4), one Na(5), two equivalent Na(2), and one Mo(2) atom to form a mixture of edge and corner-sharing NNa5Mo octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(5), one Mo(1), and one Mo(2) atom. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to one Na(4), two equivalent Na(6), one Mo(1), and one Mo(2) atom. is represented by the CIF card [CIF]
data_Na3MoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.729
_cell_length_b   8.729
_cell_length_c   6.328
_cell_angle_alpha   69.286
_cell_angle_beta   69.286
_cell_angle_gamma   77.142
_symmetry_Int_Tables_number   1
_cell_volume   419.256
_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
  Na  Na0  1  0.717  0.295  0.029  1.0
  Na  Na1  1  0.295  0.717  0.529  1.0
  Na  Na2  1  0.636  0.602  0.572  1.0
  Na  Na3  1  0.602  0.636  0.072  1.0
  Na  Na4  1  0.398  0.356  0.811  1.0
  Na  Na5  1  0.356  0.398  0.311  1.0
  Na  Na6  1  0.004  0.531  0.035  1.0
  Na  Na7  1  0.531  0.004  0.535  1.0
  Na  Na8  1  0.919  0.852  0.605  1.0
  Na  Na9  1  0.852  0.919  0.105  1.0
  Na  Na10  1  0.118  0.158  0.134  1.0
  Na  Na11  1  0.158  0.118  0.634  1.0
  Mo  Mo12  1  0.239  0.764  0.004  1.0
  Mo  Mo13  1  0.764  0.239  0.504  1.0
  Mo  Mo14  1  0.008  0.491  0.578  1.0
  Mo  Mo15  1  0.491  0.008  0.078  1.0
  N  N16  1  0.389  0.603  0.910  1.0
  N  N17  1  0.603  0.389  0.410  1.0
  N  N18  1  0.099  0.831  0.829  1.0
  N  N19  1  0.831  0.099  0.329  1.0
  N  N20  1  0.148  0.370  0.743  1.0
  N  N21  1  0.370  0.148  0.243  1.0
  N  N22  1  0.831  0.573  0.775  1.0
  N  N23  1  0.573  0.831  0.275  1.0
  N  N24  1  0.675  0.116  0.831  1.0
  N  N25  1  0.116  0.675  0.331  1.0
  N  N26  1  0.953  0.348  0.448  1.0
  N  N27  1  0.348  0.953  0.948  1.0
[/CIF]
.