The material described by Mg3MoN4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Mg site, Mg(2) is bonded to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Mg site, Mg(3) is bonded to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Mo(1) is bonded in a 6-coordinate geometry to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), one Mg(3), two equivalent Mg(1), and two equivalent Mo(1) atoms to form NMg4Mo2 octahedra that share corners with three equivalent N(3)Mg4Mo2 octahedra, corners with three equivalent N(2)Mg5Mo octahedra, edges with two equivalent N(1)Mg4Mo2 octahedra, edges with three equivalent N(3)Mg4Mo2 octahedra, edges with three equivalent N(2)Mg5Mo octahedra, and edges with four equivalent N(4)Mg5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the second N site, N(2) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), and one Mo(1) atom to form NMg5Mo octahedra that share corners with three equivalent N(1)Mg4Mo2 octahedra, corners with three equivalent N(4)Mg5Mo octahedra, edges with two equivalent N(2)Mg5Mo octahedra, edges with three equivalent N(1)Mg4Mo2 octahedra, edges with three equivalent N(4)Mg5Mo octahedra, and edges with four equivalent N(3)Mg4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the third N site, N(3) is bonded to one Mg(1), one Mg(2), two equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted NMg4Mo2 octahedra that share corners with three equivalent N(1)Mg4Mo2 octahedra, corners with three equivalent N(4)Mg5Mo octahedra, edges with two equivalent N(3)Mg4Mo2 octahedra, edges with three equivalent N(1)Mg4Mo2 octahedra, edges with three equivalent N(4)Mg5Mo octahedra, and edges with four equivalent N(2)Mg5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the fourth N site, N(4) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), and one Mo(1) atom to form NMg5Mo octahedra that share corners with three equivalent N(3)Mg4Mo2 octahedra, corners with three equivalent N(2)Mg5Mo octahedra, edges with two equivalent N(4)Mg5Mo octahedra, edges with three equivalent N(3)Mg4Mo2 octahedra, edges with three equivalent N(2)Mg5Mo octahedra, and edges with four equivalent N(1)Mg4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. is represented by the CIF file [CIF]
data_Mg3MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.336
_cell_length_b   6.141
_cell_length_c   6.225
_cell_angle_alpha   60.465
_cell_angle_beta   74.607
_cell_angle_gamma   72.980
_symmetry_Int_Tables_number   1
_cell_volume   167.895
_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
  Mg  Mg0  1  0.240  0.379  0.622  1.0
  Mg  Mg1  1  0.760  0.621  0.378  1.0
  Mg  Mg2  1  0.748  0.634  0.863  1.0
  Mg  Mg3  1  0.252  0.366  0.137  1.0
  Mg  Mg4  1  0.266  0.863  0.146  1.0
  Mg  Mg5  1  0.734  0.137  0.854  1.0
  Mo  Mo6  1  0.759  0.148  0.317  1.0
  Mo  Mo7  1  0.241  0.852  0.683  1.0
  N  N8  1  0.000  0.772  0.499  1.0
  N  N9  1  1.000  0.228  0.501  1.0
  N  N10  1  0.522  0.474  0.262  1.0
  N  N11  1  0.478  0.526  0.738  1.0
  N  N12  1  0.475  0.995  0.749  1.0
  N  N13  1  0.525  0.005  0.251  1.0
  N  N14  1  0.011  0.754  0.986  1.0
  N  N15  1  0.989  0.246  0.014  1.0
[/CIF]
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The material described by Mg3MoN4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(3), one N(4), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of edge and corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Mg site, Mg(2) is bonded to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Mg site, Mg(3) is bonded to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Mo(1) is bonded in a 6-coordinate geometry to one N(2), one N(4), two equivalent N(1), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), one Mg(3), two equivalent Mg(1), and two equivalent Mo(1) atoms to form NMg4Mo2 octahedra that share corners with three equivalent N(3)Mg4Mo2 octahedra, corners with three equivalent N(2)Mg5Mo octahedra, edges with two equivalent N(1)Mg4Mo2 octahedra, edges with three equivalent N(3)Mg4Mo2 octahedra, edges with three equivalent N(2)Mg5Mo octahedra, and edges with four equivalent N(4)Mg5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the second N site, N(2) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), and one Mo(1) atom to form NMg5Mo octahedra that share corners with three equivalent N(1)Mg4Mo2 octahedra, corners with three equivalent N(4)Mg5Mo octahedra, edges with two equivalent N(2)Mg5Mo octahedra, edges with three equivalent N(1)Mg4Mo2 octahedra, edges with three equivalent N(4)Mg5Mo octahedra, and edges with four equivalent N(3)Mg4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 1-19°. In the third N site, N(3) is bonded to one Mg(1), one Mg(2), two equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted NMg4Mo2 octahedra that share corners with three equivalent N(1)Mg4Mo2 octahedra, corners with three equivalent N(4)Mg5Mo octahedra, edges with two equivalent N(3)Mg4Mo2 octahedra, edges with three equivalent N(1)Mg4Mo2 octahedra, edges with three equivalent N(4)Mg5Mo octahedra, and edges with four equivalent N(2)Mg5Mo octahedra. The corner-sharing octahedral tilt angles range from 1-16°. In the fourth N site, N(4) is bonded to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), and one Mo(1) atom to form NMg5Mo octahedra that share corners with three equivalent N(3)Mg4Mo2 octahedra, corners with three equivalent N(2)Mg5Mo octahedra, edges with two equivalent N(4)Mg5Mo octahedra, edges with three equivalent N(3)Mg4Mo2 octahedra, edges with three equivalent N(2)Mg5Mo octahedra, and edges with four equivalent N(1)Mg4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. is represented by the CIF file [CIF]
data_Mg3MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.336
_cell_length_b   6.141
_cell_length_c   6.225
_cell_angle_alpha   60.465
_cell_angle_beta   74.607
_cell_angle_gamma   72.980
_symmetry_Int_Tables_number   1
_cell_volume   167.895
_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
  Mg  Mg0  1  0.240  0.379  0.622  1.0
  Mg  Mg1  1  0.760  0.621  0.378  1.0
  Mg  Mg2  1  0.748  0.634  0.863  1.0
  Mg  Mg3  1  0.252  0.366  0.137  1.0
  Mg  Mg4  1  0.266  0.863  0.146  1.0
  Mg  Mg5  1  0.734  0.137  0.854  1.0
  Mo  Mo6  1  0.759  0.148  0.317  1.0
  Mo  Mo7  1  0.241  0.852  0.683  1.0
  N  N8  1  0.000  0.772  0.499  1.0
  N  N9  1  1.000  0.228  0.501  1.0
  N  N10  1  0.522  0.474  0.262  1.0
  N  N11  1  0.478  0.526  0.738  1.0
  N  N12  1  0.475  0.995  0.749  1.0
  N  N13  1  0.525  0.005  0.251  1.0
  N  N14  1  0.011  0.754  0.986  1.0
  N  N15  1  0.989  0.246  0.014  1.0
[/CIF]
.