The material described by (BaF)2Mn2Se2O crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Mn(1) is bonded in a distorted linear geometry to four equivalent Se(1) and two equivalent O(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Mn(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Mn(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mn2Se2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.320
_cell_length_b   4.320
_cell_length_c   10.466
_cell_angle_alpha   101.911
_cell_angle_beta   101.911
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   186.844
_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
  Ba  Ba0  1  0.329  0.329  0.657  1.0
  Ba  Ba1  1  0.671  0.671  0.343  1.0
  Mn  Mn2  1  0.500  0.000  1.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Se  Se4  1  0.906  0.906  0.813  1.0
  Se  Se5  1  0.094  0.094  0.187  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.750  0.250  0.500  1.0
  F  F8  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by (BaF)2Mn2Se2O crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Mn(1) is bonded in a distorted linear geometry to four equivalent Se(1) and two equivalent O(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Mn(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Mn(1) atoms. F(1) is bonded to four equivalent Ba(1) atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Mn2Se2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.320
_cell_length_b   4.320
_cell_length_c   10.466
_cell_angle_alpha   101.911
_cell_angle_beta   101.911
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   186.844
_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
  Ba  Ba0  1  0.329  0.329  0.657  1.0
  Ba  Ba1  1  0.671  0.671  0.343  1.0
  Mn  Mn2  1  0.500  0.000  1.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Se  Se4  1  0.906  0.906  0.813  1.0
  Se  Se5  1  0.094  0.094  0.187  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.750  0.250  0.500  1.0
  F  F8  1  0.250  0.750  0.500  1.0
[/CIF]
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