The material described by Mg5CuN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Cu(1)N4 tetrahedra. Cu(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CuN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Cu(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NMg5Cu octahedra. The corner-sharing octahedral tilt angles range from 63-67°. is represented by the CIF file [CIF]
data_Mg5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.199
_cell_length_b   6.551
_cell_length_c   5.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.394
_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  0.550  0.506  0.251  1.0
  Mg  Mg1  1  0.950  0.506  0.251  1.0
  Mg  Mg2  1  0.550  0.994  0.251  1.0
  Mg  Mg3  1  0.950  0.994  0.251  1.0
  Mg  Mg4  1  0.450  0.494  0.749  1.0
  Mg  Mg5  1  0.050  0.494  0.749  1.0
  Mg  Mg6  1  0.450  0.006  0.749  1.0
  Mg  Mg7  1  0.050  0.006  0.749  1.0
  Mg  Mg8  1  0.750  0.750  0.716  1.0
  Mg  Mg9  1  0.250  0.250  0.284  1.0
  Cu  Cu10  1  0.750  0.250  0.722  1.0
  Cu  Cu11  1  0.250  0.750  0.278  1.0
  N  N12  1  0.750  0.002  0.959  1.0
  N  N13  1  0.750  0.498  0.959  1.0
  N  N14  1  0.250  0.998  0.041  1.0
  N  N15  1  0.250  0.502  0.041  1.0
  N  N16  1  0.504  0.750  0.508  1.0
  N  N17  1  0.996  0.750  0.508  1.0
  N  N18  1  0.496  0.250  0.492  1.0
  N  N19  1  0.004  0.250  0.492  1.0
[/CIF]
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The material described by Mg5CuN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Cu(1)N4 tetrahedra. Cu(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CuN4 tetrahedra that share corners with four equivalent Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Cu(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing NMg5Cu octahedra. The corner-sharing octahedral tilt angles range from 63-67°. is represented by the CIF file [CIF]
data_Mg5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.199
_cell_length_b   6.551
_cell_length_c   5.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.394
_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  0.550  0.506  0.251  1.0
  Mg  Mg1  1  0.950  0.506  0.251  1.0
  Mg  Mg2  1  0.550  0.994  0.251  1.0
  Mg  Mg3  1  0.950  0.994  0.251  1.0
  Mg  Mg4  1  0.450  0.494  0.749  1.0
  Mg  Mg5  1  0.050  0.494  0.749  1.0
  Mg  Mg6  1  0.450  0.006  0.749  1.0
  Mg  Mg7  1  0.050  0.006  0.749  1.0
  Mg  Mg8  1  0.750  0.750  0.716  1.0
  Mg  Mg9  1  0.250  0.250  0.284  1.0
  Cu  Cu10  1  0.750  0.250  0.722  1.0
  Cu  Cu11  1  0.250  0.750  0.278  1.0
  N  N12  1  0.750  0.002  0.959  1.0
  N  N13  1  0.750  0.498  0.959  1.0
  N  N14  1  0.250  0.998  0.041  1.0
  N  N15  1  0.250  0.502  0.041  1.0
  N  N16  1  0.504  0.750  0.508  1.0
  N  N17  1  0.996  0.750  0.508  1.0
  N  N18  1  0.496  0.250  0.492  1.0
  N  N19  1  0.004  0.250  0.492  1.0
[/CIF]
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