The material structure described by Mg3MoN4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form MgN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra, corners with four equivalent Mg(2)N4 tetrahedra, and corners with four equivalent Mo(1)N4 tetrahedra. In the second Mg site, Mg(2) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form MgN4 tetrahedra that share corners with four equivalent Mo(1)N4 tetrahedra and corners with eight equivalent Mg(1)N4 tetrahedra. Mo(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form MoN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra and corners with eight equivalent Mg(1)N4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form corner-sharing NMg3Mo tetrahedra. In the second N site, N(2) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form corner-sharing NMg3Mo tetrahedra. In the third N site, N(3) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form corner-sharing NMg3Mo tetrahedra. is represented by the CIF card [CIF]
data_Mg3MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.727
_cell_length_b   5.815
_cell_length_c   5.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.772
_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  0.252  0.169  0.857  1.0
  Mg  Mg1  1  0.748  0.169  0.857  1.0
  Mg  Mg2  1  0.248  0.831  0.357  1.0
  Mg  Mg3  1  0.752  0.831  0.357  1.0
  Mg  Mg4  1  0.000  0.661  0.859  1.0
  Mg  Mg5  1  0.500  0.339  0.359  1.0
  Mo  Mo6  1  0.000  0.329  0.350  1.0
  Mo  Mo7  1  0.500  0.671  0.850  1.0
  N  N8  1  0.000  0.635  0.456  1.0
  N  N9  1  0.500  0.365  0.956  1.0
  N  N10  1  0.000  0.327  0.998  1.0
  N  N11  1  0.500  0.673  0.498  1.0
  N  N12  1  0.769  0.177  0.457  1.0
  N  N13  1  0.231  0.177  0.457  1.0
  N  N14  1  0.731  0.823  0.957  1.0
  N  N15  1  0.269  0.823  0.957  1.0
[/CIF]
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The material structure described by Mg3MoN4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form MgN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra, corners with four equivalent Mg(2)N4 tetrahedra, and corners with four equivalent Mo(1)N4 tetrahedra. In the second Mg site, Mg(2) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form MgN4 tetrahedra that share corners with four equivalent Mo(1)N4 tetrahedra and corners with eight equivalent Mg(1)N4 tetrahedra. Mo(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form MoN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra and corners with eight equivalent Mg(1)N4 tetrahedra. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form corner-sharing NMg3Mo tetrahedra. In the second N site, N(2) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form corner-sharing NMg3Mo tetrahedra. In the third N site, N(3) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form corner-sharing NMg3Mo tetrahedra. is represented by the CIF card [CIF]
data_Mg3MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.727
_cell_length_b   5.815
_cell_length_c   5.235
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.772
_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  0.252  0.169  0.857  1.0
  Mg  Mg1  1  0.748  0.169  0.857  1.0
  Mg  Mg2  1  0.248  0.831  0.357  1.0
  Mg  Mg3  1  0.752  0.831  0.357  1.0
  Mg  Mg4  1  0.000  0.661  0.859  1.0
  Mg  Mg5  1  0.500  0.339  0.359  1.0
  Mo  Mo6  1  0.000  0.329  0.350  1.0
  Mo  Mo7  1  0.500  0.671  0.850  1.0
  N  N8  1  0.000  0.635  0.456  1.0
  N  N9  1  0.500  0.365  0.956  1.0
  N  N10  1  0.000  0.327  0.998  1.0
  N  N11  1  0.500  0.673  0.498  1.0
  N  N12  1  0.769  0.177  0.457  1.0
  N  N13  1  0.231  0.177  0.457  1.0
  N  N14  1  0.731  0.823  0.957  1.0
  N  N15  1  0.269  0.823  0.957  1.0
[/CIF]
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