The structure described by Mn3Te2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Te(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form TeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with five equivalent Se(1)Mn6 octahedra, and edges with seven equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Se(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with two equivalent Se(1)Mn6 octahedra, and edges with ten equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.944
_cell_length_b   6.944
_cell_length_c   6.944
_cell_angle_alpha   146.596
_cell_angle_beta   131.688
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   136.392
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.650  0.650  0.000  1.0
  Mn  Mn2  1  0.350  0.350  0.000  1.0
  Te  Te3  1  0.169  0.669  0.500  1.0
  Te  Te4  1  0.831  0.331  0.500  1.0
  Se  Se5  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by Mn3Te2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to four equivalent Te(1) and two equivalent Se(1) atoms to form a mixture of corner and edge-sharing MnTe4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Te(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form TeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with five equivalent Se(1)Mn6 octahedra, and edges with seven equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Se(1) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form SeMn6 octahedra that share corners with two equivalent Se(1)Mn6 octahedra, corners with four equivalent Te(1)Mn6 octahedra, edges with two equivalent Se(1)Mn6 octahedra, and edges with ten equivalent Te(1)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.944
_cell_length_b   6.944
_cell_length_c   6.944
_cell_angle_alpha   146.596
_cell_angle_beta   131.688
_cell_angle_gamma   60.007
_symmetry_Int_Tables_number   1
_cell_volume   136.392
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.650  0.650  0.000  1.0
  Mn  Mn2  1  0.350  0.350  0.000  1.0
  Te  Te3  1  0.169  0.669  0.500  1.0
  Te  Te4  1  0.831  0.331  0.500  1.0
  Se  Se5  1  0.500  0.000  0.500  1.0
[/CIF]
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