The material structure described by MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. Mn(1) is bonded to one Se(3), one Se(5), and two equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Zn(1)Se4 tetrahedra, corners with two equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and corners with three equivalent Zn(3)Se4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(1), one Se(4), and two equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Zn(1)Se4 tetrahedra, corners with two equivalent Zn(2)Se4 tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with three equivalent Zn(4)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(2), one Se(5), and two equivalent Se(4) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Zn(1)Se4 tetrahedra, corners with two equivalent Zn(2)Se4 tetrahedra, corners with two equivalent Zn(3)Se4 tetrahedra, corners with three equivalent Mn(1)Se4 tetrahedra, and corners with three equivalent Zn(4)Se4 tetrahedra. In the third Zn site, Zn(3) is bonded to one Se(1), one Se(3), and two equivalent Se(5) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Zn(2)Se4 tetrahedra, corners with two equivalent Zn(3)Se4 tetrahedra, corners with two equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Mn(1)Se4 tetrahedra, and corners with three equivalent Zn(1)Se4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one Se(2), one Se(4), and two equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Zn(3)Se4 tetrahedra, corners with two equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Zn(1)Se4 tetrahedra, and corners with three equivalent Zn(2)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zn(1), one Zn(3), and two equivalent Zn(4) atoms to form SeZn4 tetrahedra that share corners with two equivalent Se(2)Mn2Zn2 tetrahedra, corners with two equivalent Se(5)MnZn3 tetrahedra, corners with two equivalent Se(1)Zn4 tetrahedra, corners with three equivalent Se(3)MnZn3 tetrahedra, and corners with three equivalent Se(4)Zn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Mn(1), one Zn(2), and one Zn(4) atom to form SeMn2Zn2 tetrahedra that share corners with two equivalent Se(2)Mn2Zn2 tetrahedra, corners with two equivalent Se(3)MnZn3 tetrahedra, corners with two equivalent Se(1)Zn4 tetrahedra, corners with three equivalent Se(5)MnZn3 tetrahedra, and corners with three equivalent Se(4)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to one Mn(1), one Zn(3), and two equivalent Zn(1) atoms to form SeMnZn3 tetrahedra that share corners with two equivalent Se(2)Mn2Zn2 tetrahedra, corners with two equivalent Se(3)MnZn3 tetrahedra, corners with two equivalent Se(4)Zn4 tetrahedra, corners with three equivalent Se(5)MnZn3 tetrahedra, and corners with three equivalent Se(1)Zn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(1), one Zn(4), and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with two equivalent Se(3)MnZn3 tetrahedra, corners with two equivalent Se(5)MnZn3 tetrahedra, corners with two equivalent Se(4)Zn4 tetrahedra, corners with three equivalent Se(2)Mn2Zn2 tetrahedra, and corners with three equivalent Se(1)Zn4 tetrahedra. In the fifth Se site, Se(5) is bonded to one Mn(1), one Zn(2), and two equivalent Zn(3) atoms to form SeMnZn3 tetrahedra that share corners with two equivalent Se(5)MnZn3 tetrahedra, corners with two equivalent Se(1)Zn4 tetrahedra, corners with two equivalent Se(4)Zn4 tetrahedra, corners with three equivalent Se(2)Mn2Zn2 tetrahedra, and corners with three equivalent Se(3)MnZn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZn4Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.989
_cell_length_b   6.989
_cell_length_c   9.901
_cell_angle_alpha   61.979
_cell_angle_beta   61.979
_cell_angle_gamma   33.530
_symmetry_Int_Tables_number   1
_cell_volume   232.761
_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  0.999  1.0
  Zn  Zn1  1  0.601  0.601  0.595  1.0
  Zn  Zn2  1  0.198  0.198  0.202  1.0
  Zn  Zn3  1  0.802  0.802  0.799  1.0
  Zn  Zn4  1  0.398  0.398  0.405  1.0
  Se  Se5  1  0.799  0.799  0.552  1.0
  Se  Se6  1  0.395  0.395  0.159  1.0
  Se  Se7  1  0.003  0.003  0.742  1.0
  Se  Se8  1  0.598  0.598  0.349  1.0
  Se  Se9  1  0.205  0.205  0.949  1.0
[/CIF]
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The material structure described by MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. Mn(1) is bonded to one Se(3), one Se(5), and two equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Zn(1)Se4 tetrahedra, corners with two equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and corners with three equivalent Zn(3)Se4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(1), one Se(4), and two equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Zn(1)Se4 tetrahedra, corners with two equivalent Zn(2)Se4 tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with three equivalent Zn(4)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(2), one Se(5), and two equivalent Se(4) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Zn(1)Se4 tetrahedra, corners with two equivalent Zn(2)Se4 tetrahedra, corners with two equivalent Zn(3)Se4 tetrahedra, corners with three equivalent Mn(1)Se4 tetrahedra, and corners with three equivalent Zn(4)Se4 tetrahedra. In the third Zn site, Zn(3) is bonded to one Se(1), one Se(3), and two equivalent Se(5) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Zn(2)Se4 tetrahedra, corners with two equivalent Zn(3)Se4 tetrahedra, corners with two equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Mn(1)Se4 tetrahedra, and corners with three equivalent Zn(1)Se4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one Se(2), one Se(4), and two equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with two equivalent Mn(1)Se4 tetrahedra, corners with two equivalent Zn(3)Se4 tetrahedra, corners with two equivalent Zn(4)Se4 tetrahedra, corners with three equivalent Zn(1)Se4 tetrahedra, and corners with three equivalent Zn(2)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zn(1), one Zn(3), and two equivalent Zn(4) atoms to form SeZn4 tetrahedra that share corners with two equivalent Se(2)Mn2Zn2 tetrahedra, corners with two equivalent Se(5)MnZn3 tetrahedra, corners with two equivalent Se(1)Zn4 tetrahedra, corners with three equivalent Se(3)MnZn3 tetrahedra, and corners with three equivalent Se(4)Zn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Mn(1), one Zn(2), and one Zn(4) atom to form SeMn2Zn2 tetrahedra that share corners with two equivalent Se(2)Mn2Zn2 tetrahedra, corners with two equivalent Se(3)MnZn3 tetrahedra, corners with two equivalent Se(1)Zn4 tetrahedra, corners with three equivalent Se(5)MnZn3 tetrahedra, and corners with three equivalent Se(4)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to one Mn(1), one Zn(3), and two equivalent Zn(1) atoms to form SeMnZn3 tetrahedra that share corners with two equivalent Se(2)Mn2Zn2 tetrahedra, corners with two equivalent Se(3)MnZn3 tetrahedra, corners with two equivalent Se(4)Zn4 tetrahedra, corners with three equivalent Se(5)MnZn3 tetrahedra, and corners with three equivalent Se(1)Zn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(1), one Zn(4), and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with two equivalent Se(3)MnZn3 tetrahedra, corners with two equivalent Se(5)MnZn3 tetrahedra, corners with two equivalent Se(4)Zn4 tetrahedra, corners with three equivalent Se(2)Mn2Zn2 tetrahedra, and corners with three equivalent Se(1)Zn4 tetrahedra. In the fifth Se site, Se(5) is bonded to one Mn(1), one Zn(2), and two equivalent Zn(3) atoms to form SeMnZn3 tetrahedra that share corners with two equivalent Se(5)MnZn3 tetrahedra, corners with two equivalent Se(1)Zn4 tetrahedra, corners with two equivalent Se(4)Zn4 tetrahedra, corners with three equivalent Se(2)Mn2Zn2 tetrahedra, and corners with three equivalent Se(3)MnZn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnZn4Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.989
_cell_length_b   6.989
_cell_length_c   9.901
_cell_angle_alpha   61.979
_cell_angle_beta   61.979
_cell_angle_gamma   33.530
_symmetry_Int_Tables_number   1
_cell_volume   232.761
_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  0.999  1.0
  Zn  Zn1  1  0.601  0.601  0.595  1.0
  Zn  Zn2  1  0.198  0.198  0.202  1.0
  Zn  Zn3  1  0.802  0.802  0.799  1.0
  Zn  Zn4  1  0.398  0.398  0.405  1.0
  Se  Se5  1  0.799  0.799  0.552  1.0
  Se  Se6  1  0.395  0.395  0.159  1.0
  Se  Se7  1  0.003  0.003  0.742  1.0
  Se  Se8  1  0.598  0.598  0.349  1.0
  Se  Se9  1  0.205  0.205  0.949  1.0
[/CIF]
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