The material described by Mn2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Mn(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form a mixture of edge and corner-sharing MnTe3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to six equivalent Mn(1) atoms to form TeMn6 octahedra that share corners with six equivalent Se(1)Mn6 octahedra, edges with six equivalent Te(1)Mn6 octahedra, and edges with six equivalent Se(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 5°. Se(1) is bonded to six equivalent Mn(1) atoms to form SeMn6 octahedra that share corners with six equivalent Te(1)Mn6 octahedra, edges with six equivalent Te(1)Mn6 octahedra, and edges with six equivalent Se(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF card [CIF]
data_Mn2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   6.863
_cell_angle_alpha   33.174
_cell_angle_beta   33.174
_cell_angle_gamma   33.174
_symmetry_Int_Tables_number   1
_cell_volume   86.135
_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  0.743  0.743  0.743  1.0
  Mn  Mn1  1  0.257  0.257  0.257  1.0
  Te  Te2  1  0.500  0.500  0.500  1.0
  Se  Se3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Mn2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Mn(1) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form a mixture of edge and corner-sharing MnTe3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded to six equivalent Mn(1) atoms to form TeMn6 octahedra that share corners with six equivalent Se(1)Mn6 octahedra, edges with six equivalent Te(1)Mn6 octahedra, and edges with six equivalent Se(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 5°. Se(1) is bonded to six equivalent Mn(1) atoms to form SeMn6 octahedra that share corners with six equivalent Te(1)Mn6 octahedra, edges with six equivalent Te(1)Mn6 octahedra, and edges with six equivalent Se(1)Mn6 octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF card [CIF]
data_Mn2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   6.863
_cell_angle_alpha   33.174
_cell_angle_beta   33.174
_cell_angle_gamma   33.174
_symmetry_Int_Tables_number   1
_cell_volume   86.135
_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  0.743  0.743  0.743  1.0
  Mn  Mn1  1  0.257  0.257  0.257  1.0
  Te  Te2  1  0.500  0.500  0.500  1.0
  Se  Se3  1  0.000  0.000  0.000  1.0
[/CIF]
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