The material described by Gd3NCl6 crystallizes in the triclinic P-1 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one N(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(6) atoms. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one N(1), one Cl(2), one Cl(4), one Cl(5), one Cl(6), one Cl(7), and two equivalent Cl(1) atoms. In the third Gd site, Gd(3) is bonded in a 8-coordinate geometry to two equivalent N(1), one Cl(1), one Cl(3), one Cl(4), one Cl(5), one Cl(6), and one Cl(7) atom. N(1) is bonded to one Gd(1), one Gd(2), and two equivalent Gd(3) atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Gd(3) and two equivalent Gd(2) atoms. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to one Gd(1) and one Gd(2) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Gd(3) atoms. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one Gd(3) atom. In the fifth Cl site, Cl(5) is bonded in a T-shaped geometry to one Gd(1), one Gd(2), and one Gd(3) atom. In the sixth Cl site, Cl(6) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), and two equivalent Gd(1) atoms. In the seventh Cl site, Cl(7) is bonded in a square co-planar geometry to two equivalent Gd(2) and two equivalent Gd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.126
_cell_length_b   8.181
_cell_length_c   9.787
_cell_angle_alpha   75.490
_cell_angle_beta   71.010
_cell_angle_gamma   65.359
_symmetry_Int_Tables_number   1
_cell_volume   485.966
_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
  Gd  Gd0  1  0.589  0.088  0.685  1.0
  Gd  Gd1  1  0.718  0.431  0.777  1.0
  Gd  Gd2  1  0.260  0.583  0.625  1.0
  Gd  Gd3  1  0.282  0.569  0.223  1.0
  Gd  Gd4  1  0.411  0.912  0.315  1.0
  Gd  Gd5  1  0.740  0.417  0.375  1.0
  N  N6  1  0.408  0.631  0.379  1.0
  N  N7  1  0.592  0.369  0.621  1.0
  Cl  Cl8  1  0.302  0.582  0.909  1.0
  Cl  Cl9  1  0.288  0.894  0.090  1.0
  Cl  Cl10  1  0.000  1.000  0.500  1.0
  Cl  Cl11  1  0.824  0.720  0.796  1.0
  Cl  Cl12  1  0.165  0.261  0.789  1.0
  Cl  Cl13  1  0.712  0.106  0.910  1.0
  Cl  Cl14  1  0.530  0.179  0.396  1.0
  Cl  Cl15  1  0.176  0.280  0.204  1.0
  Cl  Cl16  1  0.470  0.821  0.604  1.0
  Cl  Cl17  1  0.698  0.418  0.091  1.0
  Cl  Cl18  1  0.835  0.739  0.211  1.0
  Cl  Cl19  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Gd3NCl6 crystallizes in the triclinic P-1 space group. There are three inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one N(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(6) atoms. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one N(1), one Cl(2), one Cl(4), one Cl(5), one Cl(6), one Cl(7), and two equivalent Cl(1) atoms. In the third Gd site, Gd(3) is bonded in a 8-coordinate geometry to two equivalent N(1), one Cl(1), one Cl(3), one Cl(4), one Cl(5), one Cl(6), and one Cl(7) atom. N(1) is bonded to one Gd(1), one Gd(2), and two equivalent Gd(3) atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Gd(3) and two equivalent Gd(2) atoms. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to one Gd(1) and one Gd(2) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Gd(3) atoms. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one Gd(3) atom. In the fifth Cl site, Cl(5) is bonded in a T-shaped geometry to one Gd(1), one Gd(2), and one Gd(3) atom. In the sixth Cl site, Cl(6) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(3), and two equivalent Gd(1) atoms. In the seventh Cl site, Cl(7) is bonded in a square co-planar geometry to two equivalent Gd(2) and two equivalent Gd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.126
_cell_length_b   8.181
_cell_length_c   9.787
_cell_angle_alpha   75.490
_cell_angle_beta   71.010
_cell_angle_gamma   65.359
_symmetry_Int_Tables_number   1
_cell_volume   485.966
_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
  Gd  Gd0  1  0.589  0.088  0.685  1.0
  Gd  Gd1  1  0.718  0.431  0.777  1.0
  Gd  Gd2  1  0.260  0.583  0.625  1.0
  Gd  Gd3  1  0.282  0.569  0.223  1.0
  Gd  Gd4  1  0.411  0.912  0.315  1.0
  Gd  Gd5  1  0.740  0.417  0.375  1.0
  N  N6  1  0.408  0.631  0.379  1.0
  N  N7  1  0.592  0.369  0.621  1.0
  Cl  Cl8  1  0.302  0.582  0.909  1.0
  Cl  Cl9  1  0.288  0.894  0.090  1.0
  Cl  Cl10  1  0.000  1.000  0.500  1.0
  Cl  Cl11  1  0.824  0.720  0.796  1.0
  Cl  Cl12  1  0.165  0.261  0.789  1.0
  Cl  Cl13  1  0.712  0.106  0.910  1.0
  Cl  Cl14  1  0.530  0.179  0.396  1.0
  Cl  Cl15  1  0.176  0.280  0.204  1.0
  Cl  Cl16  1  0.470  0.821  0.604  1.0
  Cl  Cl17  1  0.698  0.418  0.091  1.0
  Cl  Cl18  1  0.835  0.739  0.211  1.0
  Cl  Cl19  1  0.000  0.500  0.500  1.0
[/CIF]
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