The crystal structure described by ZnO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. In the second Zn site, Zn(2,4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. In the third Zn site, Zn(3) is bonded to six equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Zn(1) and three equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third O site, O(3) is bonded to three equivalent Zn(1) and three equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ZnO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.055
_cell_length_b   3.055
_cell_length_c   30.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.869
_cell_formula_units_Z   12
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  0.333  0.667  0.835  1.0
  Zn  Zn1  1  0.667  0.333  0.165  1.0
  Zn  Zn2  1  0.667  0.333  0.335  1.0
  Zn  Zn3  1  0.333  0.667  0.665  1.0
  Zn  Zn4  1  0.333  0.667  0.417  1.0
  Zn  Zn5  1  0.667  0.333  0.583  1.0
  Zn  Zn6  1  0.667  0.333  0.917  1.0
  Zn  Zn7  1  0.333  0.667  0.083  1.0
  Zn  Zn8  1  0.000  0.000  0.250  1.0
  Zn  Zn9  1  0.000  0.000  0.750  1.0
  Zn  Zn10  1  0.000  0.000  0.000  1.0
  Zn  Zn11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.333  0.667  0.959  1.0
  O  O13  1  0.667  0.333  0.041  1.0
  O  O14  1  0.667  0.333  0.459  1.0
  O  O15  1  0.333  0.667  0.541  1.0
  O  O16  1  0.333  0.667  0.206  1.0
  O  O17  1  0.667  0.333  0.794  1.0
  O  O18  1  0.667  0.333  0.706  1.0
  O  O19  1  0.333  0.667  0.294  1.0
  O  O20  1  0.000  0.000  0.124  1.0
  O  O21  1  0.000  0.000  0.876  1.0
  O  O22  1  0.000  0.000  0.624  1.0
  O  O23  1  0.000  0.000  0.376  1.0
[/CIF]
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The crystal structure described by ZnO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. In the second Zn site, Zn(2,4) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra are not tilted. In the third Zn site, Zn(3) is bonded to six equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Zn(1) and three equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third O site, O(3) is bonded to three equivalent Zn(1) and three equivalent Zn(2,4) atoms to form a mixture of edge and corner-sharing OZn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ZnO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.055
_cell_length_b   3.055
_cell_length_c   30.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.869
_cell_formula_units_Z   12
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  0.333  0.667  0.835  1.0
  Zn  Zn1  1  0.667  0.333  0.165  1.0
  Zn  Zn2  1  0.667  0.333  0.335  1.0
  Zn  Zn3  1  0.333  0.667  0.665  1.0
  Zn  Zn4  1  0.333  0.667  0.417  1.0
  Zn  Zn5  1  0.667  0.333  0.583  1.0
  Zn  Zn6  1  0.667  0.333  0.917  1.0
  Zn  Zn7  1  0.333  0.667  0.083  1.0
  Zn  Zn8  1  0.000  0.000  0.250  1.0
  Zn  Zn9  1  0.000  0.000  0.750  1.0
  Zn  Zn10  1  0.000  0.000  0.000  1.0
  Zn  Zn11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.333  0.667  0.959  1.0
  O  O13  1  0.667  0.333  0.041  1.0
  O  O14  1  0.667  0.333  0.459  1.0
  O  O15  1  0.333  0.667  0.541  1.0
  O  O16  1  0.333  0.667  0.206  1.0
  O  O17  1  0.667  0.333  0.794  1.0
  O  O18  1  0.667  0.333  0.706  1.0
  O  O19  1  0.333  0.667  0.294  1.0
  O  O20  1  0.000  0.000  0.124  1.0
  O  O21  1  0.000  0.000  0.876  1.0
  O  O22  1  0.000  0.000  0.624  1.0
  O  O23  1  0.000  0.000  0.376  1.0
[/CIF]
.