The material described by Zn3N2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zn(1) and three equivalent Zn(2) atoms to form NZn5 trigonal bipyramids that share corners with six equivalent N(2)Zn6 octahedra and corners with six equivalent N(1)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. In the second N site, N(2) is bonded to six equivalent Zn(1) atoms to form distorted NZn6 octahedra that share corners with six equivalent N(1)Zn5 trigonal bipyramids and edges with six equivalent N(2)Zn6 octahedra. is represented by the CIF card [CIF]
data_Zn3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.370
_cell_length_b   3.371
_cell_length_c   11.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.988
_symmetry_Int_Tables_number   1
_cell_volume   116.978
_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
  N  N0  1  0.834  0.169  0.250  1.0
  N  N1  1  0.500  0.500  0.000  1.0
  N  N2  1  0.166  0.831  0.750  1.0
  N  N3  1  0.500  0.500  0.500  1.0
  Zn  Zn4  1  0.833  0.166  0.079  1.0
  Zn  Zn5  1  0.167  0.834  0.579  1.0
  Zn  Zn6  1  0.501  0.502  0.250  1.0
  Zn  Zn7  1  0.833  0.166  0.421  1.0
  Zn  Zn8  1  0.499  0.498  0.750  1.0
  Zn  Zn9  1  0.167  0.834  0.921  1.0
[/CIF]
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The material described by Zn3N2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1) and three equivalent N(2) atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zn(1) and three equivalent Zn(2) atoms to form NZn5 trigonal bipyramids that share corners with six equivalent N(2)Zn6 octahedra and corners with six equivalent N(1)Zn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. In the second N site, N(2) is bonded to six equivalent Zn(1) atoms to form distorted NZn6 octahedra that share corners with six equivalent N(1)Zn5 trigonal bipyramids and edges with six equivalent N(2)Zn6 octahedra. is represented by the CIF card [CIF]
data_Zn3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.370
_cell_length_b   3.371
_cell_length_c   11.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.988
_symmetry_Int_Tables_number   1
_cell_volume   116.978
_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
  N  N0  1  0.834  0.169  0.250  1.0
  N  N1  1  0.500  0.500  0.000  1.0
  N  N2  1  0.166  0.831  0.750  1.0
  N  N3  1  0.500  0.500  0.500  1.0
  Zn  Zn4  1  0.833  0.166  0.079  1.0
  Zn  Zn5  1  0.167  0.834  0.579  1.0
  Zn  Zn6  1  0.501  0.502  0.250  1.0
  Zn  Zn7  1  0.833  0.166  0.421  1.0
  Zn  Zn8  1  0.499  0.498  0.750  1.0
  Zn  Zn9  1  0.167  0.834  0.921  1.0
[/CIF]
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