The material described by MoNiN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(3), one N(5), and two equivalent N(2) atoms to form distorted MoN5 trigonal bipyramids that share  a cornercorner with one Mo(2)N4 tetrahedra,  an edgeedge with one Mo(2)N4 tetrahedra, and  an edgeedge with one Mo(1)N5 trigonal bipyramid. In the second Mo site, Mo(2) is bonded to one N(2), one N(4), one N(5), and one N(6) atom to form a mixture of corner and edge-sharing MoN4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted T-shaped geometry to one N(1), one N(4), and one N(6) atom. In the second Ni site, Ni(2) is bonded in a T-shaped geometry to one N(1), one N(3), and one N(4) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Mo(1), one Ni(1), and one Ni(2) atom. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in an L-shaped geometry to one Mo(1) and one Ni(2) atom. In the fourth N site, N(4) is bonded in a distorted T-shaped geometry to one Mo(2), one Ni(1), and one Ni(2) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Mo(2), one Ni(1), and one N(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.790
_cell_length_b   5.737
_cell_length_c   8.846
_cell_angle_alpha   121.413
_cell_angle_beta   109.758
_cell_angle_gamma   104.575
_symmetry_Int_Tables_number   1
_cell_volume   372.200
_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
  Ni  Ni0  1  0.526  0.508  0.269  1.0
  Ni  Ni1  1  0.474  0.492  0.731  1.0
  Ni  Ni2  1  0.693  0.644  0.645  1.0
  Ni  Ni3  1  0.307  0.356  0.355  1.0
  Mo  Mo4  1  0.913  0.705  0.587  1.0
  Mo  Mo5  1  0.087  0.295  0.413  1.0
  Mo  Mo6  1  0.757  0.832  0.126  1.0
  Mo  Mo7  1  0.243  0.168  0.874  1.0
  N  N8  1  0.721  0.671  0.458  1.0
  N  N9  1  0.279  0.329  0.542  1.0
  N  N10  1  0.854  0.267  0.324  1.0
  N  N11  1  0.146  0.733  0.676  1.0
  N  N12  1  0.877  0.643  0.747  1.0
  N  N13  1  0.123  0.357  0.253  1.0
  N  N14  1  0.680  0.700  0.852  1.0
  N  N15  1  0.320  0.300  0.148  1.0
  N  N16  1  0.927  0.812  0.208  1.0
  N  N17  1  0.073  0.188  0.792  1.0
  N  N18  1  0.444  0.449  0.913  1.0
  N  N19  1  0.556  0.551  0.087  1.0
[/CIF]
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The material described by MoNiN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(3), one N(5), and two equivalent N(2) atoms to form distorted MoN5 trigonal bipyramids that share  a cornercorner with one Mo(2)N4 tetrahedra,  an edgeedge with one Mo(2)N4 tetrahedra, and  an edgeedge with one Mo(1)N5 trigonal bipyramid. In the second Mo site, Mo(2) is bonded to one N(2), one N(4), one N(5), and one N(6) atom to form a mixture of corner and edge-sharing MoN4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted T-shaped geometry to one N(1), one N(4), and one N(6) atom. In the second Ni site, Ni(2) is bonded in a T-shaped geometry to one N(1), one N(3), and one N(4) atom. There are six inequivalent N sites. In the first N site, N(1) is bonded in a T-shaped geometry to one Mo(1), one Ni(1), and one Ni(2) atom. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third N site, N(3) is bonded in an L-shaped geometry to one Mo(1) and one Ni(2) atom. In the fourth N site, N(4) is bonded in a distorted T-shaped geometry to one Mo(2), one Ni(1), and one Ni(2) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Mo(2), one Ni(1), and one N(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.790
_cell_length_b   5.737
_cell_length_c   8.846
_cell_angle_alpha   121.413
_cell_angle_beta   109.758
_cell_angle_gamma   104.575
_symmetry_Int_Tables_number   1
_cell_volume   372.200
_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
  Ni  Ni0  1  0.526  0.508  0.269  1.0
  Ni  Ni1  1  0.474  0.492  0.731  1.0
  Ni  Ni2  1  0.693  0.644  0.645  1.0
  Ni  Ni3  1  0.307  0.356  0.355  1.0
  Mo  Mo4  1  0.913  0.705  0.587  1.0
  Mo  Mo5  1  0.087  0.295  0.413  1.0
  Mo  Mo6  1  0.757  0.832  0.126  1.0
  Mo  Mo7  1  0.243  0.168  0.874  1.0
  N  N8  1  0.721  0.671  0.458  1.0
  N  N9  1  0.279  0.329  0.542  1.0
  N  N10  1  0.854  0.267  0.324  1.0
  N  N11  1  0.146  0.733  0.676  1.0
  N  N12  1  0.877  0.643  0.747  1.0
  N  N13  1  0.123  0.357  0.253  1.0
  N  N14  1  0.680  0.700  0.852  1.0
  N  N15  1  0.320  0.300  0.148  1.0
  N  N16  1  0.927  0.812  0.208  1.0
  N  N17  1  0.073  0.188  0.792  1.0
  N  N18  1  0.444  0.449  0.913  1.0
  N  N19  1  0.556  0.551  0.087  1.0
[/CIF]
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