The compound described by ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. Zn(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Mn(1) and three equivalent Zn(1) atoms to form SeMnZn3 tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SeMn3Zn tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.098
_cell_length_b   7.098
_cell_length_c   7.098
_cell_angle_alpha   33.463
_cell_angle_beta   33.463
_cell_angle_gamma   33.463
_symmetry_Int_Tables_number   1
_cell_volume   96.833
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.001  0.001  0.001  1.0
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.127  0.127  0.127  1.0
  Se  Se3  1  0.622  0.622  0.622  1.0
[/CIF]
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The compound described by ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. Zn(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Mn(1) and three equivalent Zn(1) atoms to form SeMnZn3 tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SeMn3Zn tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.098
_cell_length_b   7.098
_cell_length_c   7.098
_cell_angle_alpha   33.463
_cell_angle_beta   33.463
_cell_angle_gamma   33.463
_symmetry_Int_Tables_number   1
_cell_volume   96.833
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.001  0.001  0.001  1.0
  Zn  Zn1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.127  0.127  0.127  1.0
  Se  Se3  1  0.622  0.622  0.622  1.0
[/CIF]
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