The compound described by BaSmC2O6F crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent F(1) atoms to form edge-sharing BaO6F6 cuboctahedra. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form edge-sharing BaO12 cuboctahedra. Sm(1) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one F(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Sm(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1), two equivalent Sm(1), and one C(2) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Sm(1) atom. is represented by the CIF card [CIF]
data_BaSmC2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.148
_cell_length_b   13.148
_cell_length_c   13.148
_cell_angle_alpha   22.228
_cell_angle_beta   22.228
_cell_angle_gamma   22.228
_symmetry_Int_Tables_number   1
_cell_volume   285.177
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Sm  Sm2  1  0.255  0.255  0.255  1.0
  Sm  Sm3  1  0.745  0.745  0.745  1.0
  C  C4  1  0.875  0.875  0.875  1.0
  C  C5  1  0.125  0.125  0.125  1.0
  C  C6  1  0.607  0.607  0.607  1.0
  C  C7  1  0.393  0.393  0.393  1.0
  O  O8  1  0.979  0.979  0.422  1.0
  O  O9  1  0.422  0.979  0.979  1.0
  O  O10  1  0.689  0.247  0.247  1.0
  O  O11  1  0.247  0.247  0.689  1.0
  O  O12  1  0.247  0.689  0.247  1.0
  O  O13  1  0.753  0.311  0.753  1.0
  O  O14  1  0.311  0.753  0.753  1.0
  O  O15  1  0.753  0.753  0.311  1.0
  O  O16  1  0.578  0.021  0.021  1.0
  O  O17  1  0.021  0.021  0.578  1.0
  O  O18  1  0.021  0.578  0.021  1.0
  O  O19  1  0.979  0.422  0.979  1.0
  F  F20  1  0.314  0.314  0.314  1.0
  F  F21  1  0.686  0.686  0.686  1.0
[/CIF]
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The compound described by BaSmC2O6F crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(2) and six equivalent F(1) atoms to form edge-sharing BaO6F6 cuboctahedra. In the second Ba site, Ba(2) is bonded to twelve equivalent O(1) atoms to form edge-sharing BaO12 cuboctahedra. Sm(1) is bonded in a 10-coordinate geometry to three equivalent O(1), six equivalent O(2), and one F(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2), one Sm(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ba(1), two equivalent Sm(1), and one C(2) atom. F(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Sm(1) atom. is represented by the CIF card [CIF]
data_BaSmC2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.148
_cell_length_b   13.148
_cell_length_c   13.148
_cell_angle_alpha   22.228
_cell_angle_beta   22.228
_cell_angle_gamma   22.228
_symmetry_Int_Tables_number   1
_cell_volume   285.177
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Sm  Sm2  1  0.255  0.255  0.255  1.0
  Sm  Sm3  1  0.745  0.745  0.745  1.0
  C  C4  1  0.875  0.875  0.875  1.0
  C  C5  1  0.125  0.125  0.125  1.0
  C  C6  1  0.607  0.607  0.607  1.0
  C  C7  1  0.393  0.393  0.393  1.0
  O  O8  1  0.979  0.979  0.422  1.0
  O  O9  1  0.422  0.979  0.979  1.0
  O  O10  1  0.689  0.247  0.247  1.0
  O  O11  1  0.247  0.247  0.689  1.0
  O  O12  1  0.247  0.689  0.247  1.0
  O  O13  1  0.753  0.311  0.753  1.0
  O  O14  1  0.311  0.753  0.753  1.0
  O  O15  1  0.753  0.753  0.311  1.0
  O  O16  1  0.578  0.021  0.021  1.0
  O  O17  1  0.021  0.021  0.578  1.0
  O  O18  1  0.021  0.578  0.021  1.0
  O  O19  1  0.979  0.422  0.979  1.0
  F  F20  1  0.314  0.314  0.314  1.0
  F  F21  1  0.686  0.686  0.686  1.0
[/CIF]
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