The crystal structure described by CoZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(9) and three equivalent O(5) atoms to form CoO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, and corners with six equivalent Co(1)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(10) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, and corners with six equivalent Co(2)O4 tetrahedra. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1) and three equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, and corners with six equivalent Zn(1)O4 tetrahedra. In the second Zn site, Zn(2,3,7,8) is bonded to four equivalent O(2,7) atoms to form corner-sharing ZnO4 tetrahedra. In the third Zn site, Zn(4) is bonded to one O(4) and three equivalent O(9) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(1)O4 tetrahedra; corners with three equivalent Zn(2,3,7,8)O4 tetrahedra; and corners with six equivalent Zn(4)O4 tetrahedra. In the fourth Zn site, Zn(5) is bonded to one O(5) and three equivalent O(10) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and corners with six equivalent Zn(5)O4 tetrahedra. In the fifth Zn site, Zn(6) is bonded to one O(6) and three equivalent O(2,7) atoms to form corner-sharing ZnO4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Co(2) and one Zn(1) atom to form OZnCo3 tetrahedra that share corners with three equivalent O(10)Zn3Co tetrahedra, corners with three equivalent O(6)Zn4 tetrahedra, and corners with six equivalent O(1)ZnCo3 tetrahedra. In the second O site, O(2,7) is bonded to one Zn(2,3,7,8) and three equivalent Zn(6) atoms to form corner-sharing OZn4 tetrahedra. In the third O site, O(3,8) is bonded to four equivalent Zn(2,3,7,8) atoms to form corner-sharing OZn4 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(4) and three equivalent Zn(2,3,7,8) atoms to form OZn4 tetrahedra that share corners with three equivalent O(9)Zn3Co tetrahedra; corners with three equivalent O(3,8)Zn4 tetrahedra; and corners with six equivalent O(4)Zn4 tetrahedra. In the fifth O site, O(5) is bonded to three equivalent Co(1) and one Zn(5) atom to form OZnCo3 tetrahedra that share corners with three equivalent O(10)Zn3Co tetrahedra, corners with three equivalent O(9)Zn3Co tetrahedra, and corners with six equivalent O(5)ZnCo3 tetrahedra. In the sixth O site, O(6) is bonded to one Zn(6) and three equivalent Zn(1) atoms to form OZn4 tetrahedra that share corners with three equivalent O(2,7)Zn4 tetrahedra; corners with three equivalent O(1)ZnCo3 tetrahedra; and corners with six equivalent O(6)Zn4 tetrahedra. In the seventh O site, O(9) is bonded to one Co(1) and three equivalent Zn(4) atoms to form OZn3Co tetrahedra that share corners with three equivalent O(4)Zn4 tetrahedra, corners with three equivalent O(5)ZnCo3 tetrahedra, and corners with six equivalent O(9)Zn3Co tetrahedra. In the eighth O site, O(10) is bonded to one Co(2) and three equivalent Zn(5) atoms to form OZn3Co tetrahedra that share corners with three equivalent O(1)ZnCo3 tetrahedra, corners with three equivalent O(5)ZnCo3 tetrahedra, and corners with six equivalent O(10)Zn3Co tetrahedra. is represented by the CIF file [CIF]
data_Zn4CoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   3.239
_cell_length_c   26.109
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   237.162
_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  0.667  0.333  0.098  1.0
  Zn  Zn1  1  0.667  0.333  0.298  1.0
  Zn  Zn2  1  0.667  0.333  0.499  1.0
  Zn  Zn3  1  0.667  0.333  0.699  1.0
  Zn  Zn4  1  0.667  0.333  0.899  1.0
  Zn  Zn5  1  1.000  0.000  0.198  1.0
  Zn  Zn6  1  1.000  0.000  0.399  1.0
  Zn  Zn7  1  1.000  0.000  0.599  1.0
  Co  Co8  1  1.000  0.000  0.799  1.0
  Co  Co9  1  0.000  0.000  0.998  1.0
  O  O10  1  0.667  0.333  0.022  1.0
  O  O11  1  0.667  0.333  0.222  1.0
  O  O12  1  0.667  0.333  0.423  1.0
  O  O13  1  0.667  0.333  0.623  1.0
  O  O14  1  0.667  0.333  0.823  1.0
  O  O15  1  1.000  0.000  0.122  1.0
  O  O16  1  1.000  0.000  0.323  1.0
  O  O17  1  1.000  0.000  0.523  1.0
  O  O18  1  1.000  0.000  0.723  1.0
  O  O19  1  1.000  0.000  0.923  1.0
[/CIF]
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The crystal structure described by CoZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(9) and three equivalent O(5) atoms to form CoO4 tetrahedra that share corners with three equivalent Zn(4)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, and corners with six equivalent Co(1)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(10) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Zn(1)O4 tetrahedra, corners with three equivalent Zn(5)O4 tetrahedra, and corners with six equivalent Co(2)O4 tetrahedra. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1) and three equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(2)O4 tetrahedra, corners with three equivalent Zn(6)O4 tetrahedra, and corners with six equivalent Zn(1)O4 tetrahedra. In the second Zn site, Zn(2,3,7,8) is bonded to four equivalent O(2,7) atoms to form corner-sharing ZnO4 tetrahedra. In the third Zn site, Zn(4) is bonded to one O(4) and three equivalent O(9) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(1)O4 tetrahedra; corners with three equivalent Zn(2,3,7,8)O4 tetrahedra; and corners with six equivalent Zn(4)O4 tetrahedra. In the fourth Zn site, Zn(5) is bonded to one O(5) and three equivalent O(10) atoms to form ZnO4 tetrahedra that share corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and corners with six equivalent Zn(5)O4 tetrahedra. In the fifth Zn site, Zn(6) is bonded to one O(6) and three equivalent O(2,7) atoms to form corner-sharing ZnO4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Co(2) and one Zn(1) atom to form OZnCo3 tetrahedra that share corners with three equivalent O(10)Zn3Co tetrahedra, corners with three equivalent O(6)Zn4 tetrahedra, and corners with six equivalent O(1)ZnCo3 tetrahedra. In the second O site, O(2,7) is bonded to one Zn(2,3,7,8) and three equivalent Zn(6) atoms to form corner-sharing OZn4 tetrahedra. In the third O site, O(3,8) is bonded to four equivalent Zn(2,3,7,8) atoms to form corner-sharing OZn4 tetrahedra. In the fourth O site, O(4) is bonded to one Zn(4) and three equivalent Zn(2,3,7,8) atoms to form OZn4 tetrahedra that share corners with three equivalent O(9)Zn3Co tetrahedra; corners with three equivalent O(3,8)Zn4 tetrahedra; and corners with six equivalent O(4)Zn4 tetrahedra. In the fifth O site, O(5) is bonded to three equivalent Co(1) and one Zn(5) atom to form OZnCo3 tetrahedra that share corners with three equivalent O(10)Zn3Co tetrahedra, corners with three equivalent O(9)Zn3Co tetrahedra, and corners with six equivalent O(5)ZnCo3 tetrahedra. In the sixth O site, O(6) is bonded to one Zn(6) and three equivalent Zn(1) atoms to form OZn4 tetrahedra that share corners with three equivalent O(2,7)Zn4 tetrahedra; corners with three equivalent O(1)ZnCo3 tetrahedra; and corners with six equivalent O(6)Zn4 tetrahedra. In the seventh O site, O(9) is bonded to one Co(1) and three equivalent Zn(4) atoms to form OZn3Co tetrahedra that share corners with three equivalent O(4)Zn4 tetrahedra, corners with three equivalent O(5)ZnCo3 tetrahedra, and corners with six equivalent O(9)Zn3Co tetrahedra. In the eighth O site, O(10) is bonded to one Co(2) and three equivalent Zn(5) atoms to form OZn3Co tetrahedra that share corners with three equivalent O(1)ZnCo3 tetrahedra, corners with three equivalent O(5)ZnCo3 tetrahedra, and corners with six equivalent O(10)Zn3Co tetrahedra. is represented by the CIF file [CIF]
data_Zn4CoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   3.239
_cell_length_c   26.109
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   237.162
_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  0.667  0.333  0.098  1.0
  Zn  Zn1  1  0.667  0.333  0.298  1.0
  Zn  Zn2  1  0.667  0.333  0.499  1.0
  Zn  Zn3  1  0.667  0.333  0.699  1.0
  Zn  Zn4  1  0.667  0.333  0.899  1.0
  Zn  Zn5  1  1.000  0.000  0.198  1.0
  Zn  Zn6  1  1.000  0.000  0.399  1.0
  Zn  Zn7  1  1.000  0.000  0.599  1.0
  Co  Co8  1  1.000  0.000  0.799  1.0
  Co  Co9  1  0.000  0.000  0.998  1.0
  O  O10  1  0.667  0.333  0.022  1.0
  O  O11  1  0.667  0.333  0.222  1.0
  O  O12  1  0.667  0.333  0.423  1.0
  O  O13  1  0.667  0.333  0.623  1.0
  O  O14  1  0.667  0.333  0.823  1.0
  O  O15  1  1.000  0.000  0.122  1.0
  O  O16  1  1.000  0.000  0.323  1.0
  O  O17  1  1.000  0.000  0.523  1.0
  O  O18  1  1.000  0.000  0.723  1.0
  O  O19  1  1.000  0.000  0.923  1.0
[/CIF]
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