The material described by MgCN2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent N(2) atoms. C(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form corner-sharing CN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent C(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent C(1) atoms. is represented by the CIF card [CIF]
data_MgCN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.430
_cell_length_b   4.427
_cell_length_c   6.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.400
_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
  Mg  Mg0  1  0.977  0.540  0.877  1.0
  Mg  Mg1  1  0.477  0.460  0.123  1.0
  Mg  Mg2  1  0.477  0.960  0.377  1.0
  Mg  Mg3  1  0.977  0.040  0.623  1.0
  C  C4  1  0.010  0.549  0.375  1.0
  C  C5  1  0.510  0.451  0.625  1.0
  C  C6  1  0.510  0.951  0.875  1.0
  C  C7  1  0.010  0.049  0.125  1.0
  N  N8  1  0.347  0.507  0.425  1.0
  N  N9  1  0.847  0.493  0.575  1.0
  N  N10  1  0.847  0.993  0.925  1.0
  N  N11  1  0.347  0.007  0.075  1.0
  N  N12  1  0.442  0.618  0.822  1.0
  N  N13  1  0.942  0.382  0.178  1.0
  N  N14  1  0.942  0.882  0.322  1.0
  N  N15  1  0.442  0.118  0.678  1.0
[/CIF]
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The material described by MgCN2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent N(2) atoms. C(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form corner-sharing CN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent C(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent C(1) atoms. is represented by the CIF card [CIF]
data_MgCN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.430
_cell_length_b   4.427
_cell_length_c   6.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.400
_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
  Mg  Mg0  1  0.977  0.540  0.877  1.0
  Mg  Mg1  1  0.477  0.460  0.123  1.0
  Mg  Mg2  1  0.477  0.960  0.377  1.0
  Mg  Mg3  1  0.977  0.040  0.623  1.0
  C  C4  1  0.010  0.549  0.375  1.0
  C  C5  1  0.510  0.451  0.625  1.0
  C  C6  1  0.510  0.951  0.875  1.0
  C  C7  1  0.010  0.049  0.125  1.0
  N  N8  1  0.347  0.507  0.425  1.0
  N  N9  1  0.847  0.493  0.575  1.0
  N  N10  1  0.847  0.993  0.925  1.0
  N  N11  1  0.347  0.007  0.075  1.0
  N  N12  1  0.442  0.618  0.822  1.0
  N  N13  1  0.942  0.382  0.178  1.0
  N  N14  1  0.942  0.882  0.322  1.0
  N  N15  1  0.442  0.118  0.678  1.0
[/CIF]
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