The material structure described by Gd2SeOF2 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 4-coordinate geometry to four equivalent Se(1), three equivalent O(1), and one F(2) atom. In the second Gd site, Gd(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), one O(1), three equivalent F(1), and three equivalent F(2) atoms. Se(1) is bonded to two equivalent Gd(2) and four equivalent Gd(1) atoms to form distorted SeGd6 pentagonal pyramids that share corners with four equivalent Se(1)Gd6 pentagonal pyramids, corners with four equivalent F(2)Gd4 tetrahedra, corners with six equivalent O(1)Gd4 tetrahedra, edges with two equivalent Se(1)Gd6 pentagonal pyramids, edges with three equivalent F(2)Gd4 tetrahedra, edges with four equivalent O(1)Gd4 tetrahedra, and faces with two equivalent Se(1)Gd6 pentagonal pyramids. O(1) is bonded to one Gd(2) and three equivalent Gd(1) atoms to form OGd4 tetrahedra that share corners with six equivalent Se(1)Gd6 pentagonal pyramids, corners with two equivalent O(1)Gd4 tetrahedra, corners with two equivalent F(2)Gd4 tetrahedra, edges with four equivalent Se(1)Gd6 pentagonal pyramids, edges with two equivalent O(1)Gd4 tetrahedra, and edges with two equivalent F(2)Gd4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to three equivalent Gd(2) atoms. In the second F site, F(2) is bonded to one Gd(1) and three equivalent Gd(2) atoms to form FGd4 tetrahedra that share corners with four equivalent Se(1)Gd6 pentagonal pyramids, corners with two equivalent O(1)Gd4 tetrahedra, corners with six equivalent F(2)Gd4 tetrahedra, edges with three equivalent Se(1)Gd6 pentagonal pyramids, and edges with two equivalent O(1)Gd4 tetrahedra. is represented by the CIF file [CIF]
data_Gd2SeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.810
_cell_length_b   13.606
_cell_length_c   13.606
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.875
_cell_formula_units_Z   6
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
  Gd  Gd0  1  0.750  0.602  0.484  1.0
  Gd  Gd1  1  0.750  0.516  0.118  1.0
  Gd  Gd2  1  0.750  0.882  0.398  1.0
  Gd  Gd3  1  0.250  0.398  0.516  1.0
  Gd  Gd4  1  0.250  0.484  0.882  1.0
  Gd  Gd5  1  0.250  0.118  0.602  1.0
  Gd  Gd6  1  0.750  0.945  0.711  1.0
  Gd  Gd7  1  0.750  0.289  0.233  1.0
  Gd  Gd8  1  0.750  0.767  0.055  1.0
  Gd  Gd9  1  0.250  0.055  0.289  1.0
  Gd  Gd10  1  0.250  0.711  0.767  1.0
  Gd  Gd11  1  0.250  0.233  0.945  1.0
  Se  Se12  1  0.750  0.282  0.794  1.0
  Se  Se13  1  0.750  0.206  0.487  1.0
  Se  Se14  1  0.750  0.513  0.718  1.0
  Se  Se15  1  0.250  0.718  0.206  1.0
  Se  Se16  1  0.250  0.794  0.513  1.0
  Se  Se17  1  0.250  0.487  0.282  1.0
  O  O18  1  0.750  0.015  0.587  1.0
  O  O19  1  0.750  0.413  0.427  1.0
  O  O20  1  0.750  0.573  0.985  1.0
  O  O21  1  0.250  0.985  0.413  1.0
  O  O22  1  0.250  0.587  0.573  1.0
  O  O23  1  0.250  0.427  0.015  1.0
  F  F24  1  0.750  0.106  0.899  1.0
  F  F25  1  0.750  0.101  0.207  1.0
  F  F26  1  0.750  0.793  0.894  1.0
  F  F27  1  0.250  0.894  0.101  1.0
  F  F28  1  0.250  0.899  0.793  1.0
  F  F29  1  0.250  0.207  0.106  1.0
  F  F30  1  0.750  0.752  0.685  1.0
  F  F31  1  0.750  0.315  0.067  1.0
  F  F32  1  0.750  0.933  0.248  1.0
  F  F33  1  0.250  0.248  0.315  1.0
  F  F34  1  0.250  0.685  0.933  1.0
  F  F35  1  0.250  0.067  0.752  1.0
[/CIF]
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The material structure described by Gd2SeOF2 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 4-coordinate geometry to four equivalent Se(1), three equivalent O(1), and one F(2) atom. In the second Gd site, Gd(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), one O(1), three equivalent F(1), and three equivalent F(2) atoms. Se(1) is bonded to two equivalent Gd(2) and four equivalent Gd(1) atoms to form distorted SeGd6 pentagonal pyramids that share corners with four equivalent Se(1)Gd6 pentagonal pyramids, corners with four equivalent F(2)Gd4 tetrahedra, corners with six equivalent O(1)Gd4 tetrahedra, edges with two equivalent Se(1)Gd6 pentagonal pyramids, edges with three equivalent F(2)Gd4 tetrahedra, edges with four equivalent O(1)Gd4 tetrahedra, and faces with two equivalent Se(1)Gd6 pentagonal pyramids. O(1) is bonded to one Gd(2) and three equivalent Gd(1) atoms to form OGd4 tetrahedra that share corners with six equivalent Se(1)Gd6 pentagonal pyramids, corners with two equivalent O(1)Gd4 tetrahedra, corners with two equivalent F(2)Gd4 tetrahedra, edges with four equivalent Se(1)Gd6 pentagonal pyramids, edges with two equivalent O(1)Gd4 tetrahedra, and edges with two equivalent F(2)Gd4 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to three equivalent Gd(2) atoms. In the second F site, F(2) is bonded to one Gd(1) and three equivalent Gd(2) atoms to form FGd4 tetrahedra that share corners with four equivalent Se(1)Gd6 pentagonal pyramids, corners with two equivalent O(1)Gd4 tetrahedra, corners with six equivalent F(2)Gd4 tetrahedra, edges with three equivalent Se(1)Gd6 pentagonal pyramids, and edges with two equivalent O(1)Gd4 tetrahedra. is represented by the CIF file [CIF]
data_Gd2SeOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.810
_cell_length_b   13.606
_cell_length_c   13.606
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.875
_cell_formula_units_Z   6
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
  Gd  Gd0  1  0.750  0.602  0.484  1.0
  Gd  Gd1  1  0.750  0.516  0.118  1.0
  Gd  Gd2  1  0.750  0.882  0.398  1.0
  Gd  Gd3  1  0.250  0.398  0.516  1.0
  Gd  Gd4  1  0.250  0.484  0.882  1.0
  Gd  Gd5  1  0.250  0.118  0.602  1.0
  Gd  Gd6  1  0.750  0.945  0.711  1.0
  Gd  Gd7  1  0.750  0.289  0.233  1.0
  Gd  Gd8  1  0.750  0.767  0.055  1.0
  Gd  Gd9  1  0.250  0.055  0.289  1.0
  Gd  Gd10  1  0.250  0.711  0.767  1.0
  Gd  Gd11  1  0.250  0.233  0.945  1.0
  Se  Se12  1  0.750  0.282  0.794  1.0
  Se  Se13  1  0.750  0.206  0.487  1.0
  Se  Se14  1  0.750  0.513  0.718  1.0
  Se  Se15  1  0.250  0.718  0.206  1.0
  Se  Se16  1  0.250  0.794  0.513  1.0
  Se  Se17  1  0.250  0.487  0.282  1.0
  O  O18  1  0.750  0.015  0.587  1.0
  O  O19  1  0.750  0.413  0.427  1.0
  O  O20  1  0.750  0.573  0.985  1.0
  O  O21  1  0.250  0.985  0.413  1.0
  O  O22  1  0.250  0.587  0.573  1.0
  O  O23  1  0.250  0.427  0.015  1.0
  F  F24  1  0.750  0.106  0.899  1.0
  F  F25  1  0.750  0.101  0.207  1.0
  F  F26  1  0.750  0.793  0.894  1.0
  F  F27  1  0.250  0.894  0.101  1.0
  F  F28  1  0.250  0.899  0.793  1.0
  F  F29  1  0.250  0.207  0.106  1.0
  F  F30  1  0.750  0.752  0.685  1.0
  F  F31  1  0.750  0.315  0.067  1.0
  F  F32  1  0.750  0.933  0.248  1.0
  F  F33  1  0.250  0.248  0.315  1.0
  F  F34  1  0.250  0.685  0.933  1.0
  F  F35  1  0.250  0.067  0.752  1.0
[/CIF]
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