The compound described by Ba3UMnSe6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. U(1) is bonded to six equivalent Se(1) atoms to form distorted USe6 pentagonal pyramids that share faces with two equivalent Mn(1)Se6 octahedra. Mn(1) is bonded to six equivalent Se(1) atoms to form MnSe6 octahedra that share faces with two equivalent U(1)Se6 pentagonal pyramids. Se(1) is bonded to four equivalent Ba(1), one U(1), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing SeBa4UMn octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3UMnSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.711
_cell_length_b   8.711
_cell_length_c   8.711
_cell_angle_alpha   93.254
_cell_angle_beta   93.254
_cell_angle_gamma   93.255
_symmetry_Int_Tables_number   1
_cell_volume   657.657
_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
  Ba  Ba0  1  0.134  0.366  0.750  1.0
  Ba  Ba1  1  0.366  0.750  0.134  1.0
  Ba  Ba2  1  0.750  0.134  0.366  1.0
  Ba  Ba3  1  0.634  0.250  0.866  1.0
  Ba  Ba4  1  0.250  0.866  0.634  1.0
  Ba  Ba5  1  0.866  0.634  0.250  1.0
  U  U6  1  0.250  0.250  0.250  1.0
  U  U7  1  0.750  0.750  0.750  1.0
  Mn  Mn8  1  0.500  0.500  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.410  0.200  0.536  1.0
  Se  Se11  1  0.200  0.536  0.410  1.0
  Se  Se12  1  0.536  0.410  0.200  1.0
  Se  Se13  1  0.910  0.036  0.700  1.0
  Se  Se14  1  0.036  0.700  0.910  1.0
  Se  Se15  1  0.700  0.910  0.036  1.0
  Se  Se16  1  0.590  0.800  0.464  1.0
  Se  Se17  1  0.800  0.464  0.590  1.0
  Se  Se18  1  0.464  0.590  0.800  1.0
  Se  Se19  1  0.090  0.964  0.300  1.0
  Se  Se20  1  0.964  0.300  0.090  1.0
  Se  Se21  1  0.300  0.090  0.964  1.0
[/CIF]
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The compound described by Ba3UMnSe6 crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. U(1) is bonded to six equivalent Se(1) atoms to form distorted USe6 pentagonal pyramids that share faces with two equivalent Mn(1)Se6 octahedra. Mn(1) is bonded to six equivalent Se(1) atoms to form MnSe6 octahedra that share faces with two equivalent U(1)Se6 pentagonal pyramids. Se(1) is bonded to four equivalent Ba(1), one U(1), and one Mn(1) atom to form a mixture of distorted face, corner, and edge-sharing SeBa4UMn octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3UMnSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.711
_cell_length_b   8.711
_cell_length_c   8.711
_cell_angle_alpha   93.254
_cell_angle_beta   93.254
_cell_angle_gamma   93.255
_symmetry_Int_Tables_number   1
_cell_volume   657.657
_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
  Ba  Ba0  1  0.134  0.366  0.750  1.0
  Ba  Ba1  1  0.366  0.750  0.134  1.0
  Ba  Ba2  1  0.750  0.134  0.366  1.0
  Ba  Ba3  1  0.634  0.250  0.866  1.0
  Ba  Ba4  1  0.250  0.866  0.634  1.0
  Ba  Ba5  1  0.866  0.634  0.250  1.0
  U  U6  1  0.250  0.250  0.250  1.0
  U  U7  1  0.750  0.750  0.750  1.0
  Mn  Mn8  1  0.500  0.500  0.500  1.0
  Mn  Mn9  1  0.000  0.000  0.000  1.0
  Se  Se10  1  0.410  0.200  0.536  1.0
  Se  Se11  1  0.200  0.536  0.410  1.0
  Se  Se12  1  0.536  0.410  0.200  1.0
  Se  Se13  1  0.910  0.036  0.700  1.0
  Se  Se14  1  0.036  0.700  0.910  1.0
  Se  Se15  1  0.700  0.910  0.036  1.0
  Se  Se16  1  0.590  0.800  0.464  1.0
  Se  Se17  1  0.800  0.464  0.590  1.0
  Se  Se18  1  0.464  0.590  0.800  1.0
  Se  Se19  1  0.090  0.964  0.300  1.0
  Se  Se20  1  0.964  0.300  0.090  1.0
  Se  Se21  1  0.300  0.090  0.964  1.0
[/CIF]
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