The compound described by UMnSe3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 9-coordinate geometry to three 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 edge and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Mn(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_UMnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.815
_cell_length_b   5.815
_cell_length_c   9.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.744
_symmetry_Int_Tables_number   1
_cell_volume   196.079
_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
  U  U0  1  0.781  0.219  0.250  1.0
  U  U1  1  0.219  0.781  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  0.922  0.078  0.750  1.0
  Se  Se5  1  0.078  0.922  0.250  1.0
  Se  Se6  1  0.636  0.364  0.962  1.0
  Se  Se7  1  0.364  0.636  0.038  1.0
  Se  Se8  1  0.364  0.636  0.462  1.0
  Se  Se9  1  0.636  0.364  0.538  1.0
[/CIF]
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The compound described by UMnSe3 crystallizes in the orthorhombic Cmcm space group. U(1) is bonded in a 9-coordinate geometry to three 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 edge and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Mn(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_UMnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.815
_cell_length_b   5.815
_cell_length_c   9.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   140.744
_symmetry_Int_Tables_number   1
_cell_volume   196.079
_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
  U  U0  1  0.781  0.219  0.250  1.0
  U  U1  1  0.219  0.781  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  0.922  0.078  0.750  1.0
  Se  Se5  1  0.078  0.922  0.250  1.0
  Se  Se6  1  0.636  0.364  0.962  1.0
  Se  Se7  1  0.364  0.636  0.038  1.0
  Se  Se8  1  0.364  0.636  0.462  1.0
  Se  Se9  1  0.636  0.364  0.538  1.0
[/CIF]
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