The material structure described by CuZn5N4 crystallizes in the orthorhombic Pmmn space group. Cu(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted CuN4 tetrahedra that share corners with four equivalent Zn(2)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Zn site, Zn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with four equivalent Cu(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cu(1), one Zn(2), and two equivalent Zn(1) atoms to form NZn3Cu tetrahedra that share corners with eight equivalent N(2)Zn5Cu octahedra and corners with two equivalent N(1)Zn3Cu tetrahedra. The corner-sharing octahedral tilt angles range from 53-71°. In the second N site, N(2) is bonded to one Cu(1), one Zn(2), and four equivalent Zn(1) atoms to form distorted NZn5Cu octahedra that share corners with two equivalent N(2)Zn5Cu octahedra, corners with eight equivalent N(1)Zn3Cu tetrahedra, and edges with two equivalent N(2)Zn5Cu octahedra. The corner-sharing octahedral tilt angles range from 64-73°. is represented by the CIF file [CIF]
data_Zn5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.609
_cell_length_b   6.332
_cell_length_c   5.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.549
_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
  Zn  Zn0  1  0.569  0.505  0.263  1.0
  Zn  Zn1  1  0.931  0.505  0.263  1.0
  Zn  Zn2  1  0.569  0.995  0.263  1.0
  Zn  Zn3  1  0.931  0.995  0.263  1.0
  Zn  Zn4  1  0.431  0.495  0.737  1.0
  Zn  Zn5  1  0.069  0.495  0.737  1.0
  Zn  Zn6  1  0.431  0.005  0.737  1.0
  Zn  Zn7  1  0.069  0.005  0.737  1.0
  Zn  Zn8  1  0.750  0.750  0.739  1.0
  Zn  Zn9  1  0.250  0.250  0.261  1.0
  Cu  Cu10  1  0.750  0.250  0.773  1.0
  Cu  Cu11  1  0.250  0.750  0.227  1.0
  N  N12  1  0.750  1.000  0.987  1.0
  N  N13  1  0.750  0.500  0.987  1.0
  N  N14  1  0.250  0.000  0.013  1.0
  N  N15  1  0.250  0.500  0.013  1.0
  N  N16  1  0.513  0.750  0.518  1.0
  N  N17  1  0.987  0.750  0.518  1.0
  N  N18  1  0.487  0.250  0.482  1.0
  N  N19  1  0.013  0.250  0.482  1.0
[/CIF]
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The material structure described by CuZn5N4 crystallizes in the orthorhombic Pmmn space group. Cu(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted CuN4 tetrahedra that share corners with four equivalent Zn(2)N4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Zn site, Zn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form ZnN4 tetrahedra that share corners with four equivalent Cu(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cu(1), one Zn(2), and two equivalent Zn(1) atoms to form NZn3Cu tetrahedra that share corners with eight equivalent N(2)Zn5Cu octahedra and corners with two equivalent N(1)Zn3Cu tetrahedra. The corner-sharing octahedral tilt angles range from 53-71°. In the second N site, N(2) is bonded to one Cu(1), one Zn(2), and four equivalent Zn(1) atoms to form distorted NZn5Cu octahedra that share corners with two equivalent N(2)Zn5Cu octahedra, corners with eight equivalent N(1)Zn3Cu tetrahedra, and edges with two equivalent N(2)Zn5Cu octahedra. The corner-sharing octahedral tilt angles range from 64-73°. is represented by the CIF file [CIF]
data_Zn5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.609
_cell_length_b   6.332
_cell_length_c   5.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.549
_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
  Zn  Zn0  1  0.569  0.505  0.263  1.0
  Zn  Zn1  1  0.931  0.505  0.263  1.0
  Zn  Zn2  1  0.569  0.995  0.263  1.0
  Zn  Zn3  1  0.931  0.995  0.263  1.0
  Zn  Zn4  1  0.431  0.495  0.737  1.0
  Zn  Zn5  1  0.069  0.495  0.737  1.0
  Zn  Zn6  1  0.431  0.005  0.737  1.0
  Zn  Zn7  1  0.069  0.005  0.737  1.0
  Zn  Zn8  1  0.750  0.750  0.739  1.0
  Zn  Zn9  1  0.250  0.250  0.261  1.0
  Cu  Cu10  1  0.750  0.250  0.773  1.0
  Cu  Cu11  1  0.250  0.750  0.227  1.0
  N  N12  1  0.750  1.000  0.987  1.0
  N  N13  1  0.750  0.500  0.987  1.0
  N  N14  1  0.250  0.000  0.013  1.0
  N  N15  1  0.250  0.500  0.013  1.0
  N  N16  1  0.513  0.750  0.518  1.0
  N  N17  1  0.987  0.750  0.518  1.0
  N  N18  1  0.487  0.250  0.482  1.0
  N  N19  1  0.013  0.250  0.482  1.0
[/CIF]
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