The material described by ThMnSe3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Mn(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Th(1) and two equivalent Mn(1) atoms to form distorted SeTh2Mn2 tetrahedra that share corners with four equivalent Se(1)Th2Mn2 tetrahedra, corners with eight equivalent Se(2)Th3Mn2 trigonal bipyramids, and edges with six equivalent Se(2)Th3Mn2 trigonal bipyramids. In the second Se site, Se(2) is bonded to three equivalent Th(1) and two equivalent Mn(1) atoms to form distorted SeTh3Mn2 trigonal bipyramids that share corners with four equivalent Se(1)Th2Mn2 tetrahedra, corners with nine equivalent Se(2)Th3Mn2 trigonal bipyramids, edges with three equivalent Se(1)Th2Mn2 tetrahedra, and edges with six equivalent Se(2)Th3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ThMnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   6.714
_cell_length_c   9.347
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.566
_symmetry_Int_Tables_number   1
_cell_volume   242.444
_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
  Th  Th0  1  0.251  0.501  0.250  1.0
  Th  Th1  1  0.749  0.499  0.750  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.083  0.165  0.750  1.0
  Se  Se5  1  0.917  0.835  0.250  1.0
  Se  Se6  1  0.356  0.713  0.941  1.0
  Se  Se7  1  0.644  0.287  0.059  1.0
  Se  Se8  1  0.644  0.287  0.441  1.0
  Se  Se9  1  0.356  0.713  0.559  1.0
[/CIF]
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The material described by ThMnSe3 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Mn(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Th(1) and two equivalent Mn(1) atoms to form distorted SeTh2Mn2 tetrahedra that share corners with four equivalent Se(1)Th2Mn2 tetrahedra, corners with eight equivalent Se(2)Th3Mn2 trigonal bipyramids, and edges with six equivalent Se(2)Th3Mn2 trigonal bipyramids. In the second Se site, Se(2) is bonded to three equivalent Th(1) and two equivalent Mn(1) atoms to form distorted SeTh3Mn2 trigonal bipyramids that share corners with four equivalent Se(1)Th2Mn2 tetrahedra, corners with nine equivalent Se(2)Th3Mn2 trigonal bipyramids, edges with three equivalent Se(1)Th2Mn2 tetrahedra, and edges with six equivalent Se(2)Th3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_ThMnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   6.714
_cell_length_c   9.347
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.566
_symmetry_Int_Tables_number   1
_cell_volume   242.444
_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
  Th  Th0  1  0.251  0.501  0.250  1.0
  Th  Th1  1  0.749  0.499  0.750  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.083  0.165  0.750  1.0
  Se  Se5  1  0.917  0.835  0.250  1.0
  Se  Se6  1  0.356  0.713  0.941  1.0
  Se  Se7  1  0.644  0.287  0.059  1.0
  Se  Se8  1  0.644  0.287  0.441  1.0
  Se  Se9  1  0.356  0.713  0.559  1.0
[/CIF]
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