The compound described by Gd2Mn17C3 crystallizes in the trigonal R-3m space group. Gd(1) is bonded in a trigonal planar geometry to one Mn(4), three equivalent Mn(1), and three equivalent C(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Gd(1), two equivalent Mn(4), four equivalent Mn(2), and four equivalent Mn(3) atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent Mn(1)Gd2Mn10 cuboctahedra, corners with two equivalent C(1)Gd2Mn4 octahedra, faces with four equivalent Mn(1)Gd2Mn10 cuboctahedra, and faces with four equivalent C(1)Gd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Mn site, Mn(2) is bonded in a single-bond geometry to two equivalent Mn(1), two equivalent Mn(4), and one C(1) atom. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one Mn(4), two equivalent Mn(1), and one C(1) atom. In the fourth Mn site, Mn(4) is bonded in a 14-coordinate geometry to one Gd(1), one Mn(4), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. C(1) is bonded to two equivalent Gd(1), two equivalent Mn(2), and two equivalent Mn(3) atoms to form CGd2Mn4 octahedra that share corners with two equivalent Mn(1)Gd2Mn10 cuboctahedra, corners with four equivalent C(1)Gd2Mn4 octahedra, and faces with four equivalent Mn(1)Gd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Mn17C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.482
_cell_length_c   6.482
_cell_angle_alpha   83.149
_cell_angle_beta   83.149
_cell_angle_gamma   83.149
_symmetry_Int_Tables_number   1
_cell_volume   266.960
_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
  Gd  Gd0  1  0.650  0.650  0.650  1.0
  Gd  Gd1  1  0.350  0.350  0.350  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.279  0.721  0.000  1.0
  Mn  Mn6  1  0.721  0.000  0.279  1.0
  Mn  Mn7  1  0.000  0.279  0.721  1.0
  Mn  Mn8  1  0.279  0.000  0.721  1.0
  Mn  Mn9  1  0.000  0.721  0.279  1.0
  Mn  Mn10  1  0.721  0.279  0.000  1.0
  Mn  Mn11  1  0.338  0.338  0.867  1.0
  Mn  Mn12  1  0.338  0.867  0.338  1.0
  Mn  Mn13  1  0.867  0.338  0.338  1.0
  Mn  Mn14  1  0.662  0.662  0.133  1.0
  Mn  Mn15  1  0.662  0.133  0.662  1.0
  Mn  Mn16  1  0.133  0.662  0.662  1.0
  Mn  Mn17  1  0.906  0.906  0.906  1.0
  Mn  Mn18  1  0.094  0.094  0.094  1.0
  C  C19  1  0.500  0.500  0.000  1.0
  C  C20  1  0.500  0.000  0.500  1.0
  C  C21  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by Gd2Mn17C3 crystallizes in the trigonal R-3m space group. Gd(1) is bonded in a trigonal planar geometry to one Mn(4), three equivalent Mn(1), and three equivalent C(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Gd(1), two equivalent Mn(4), four equivalent Mn(2), and four equivalent Mn(3) atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent Mn(1)Gd2Mn10 cuboctahedra, corners with two equivalent C(1)Gd2Mn4 octahedra, faces with four equivalent Mn(1)Gd2Mn10 cuboctahedra, and faces with four equivalent C(1)Gd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Mn site, Mn(2) is bonded in a single-bond geometry to two equivalent Mn(1), two equivalent Mn(4), and one C(1) atom. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one Mn(4), two equivalent Mn(1), and one C(1) atom. In the fourth Mn site, Mn(4) is bonded in a 14-coordinate geometry to one Gd(1), one Mn(4), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. C(1) is bonded to two equivalent Gd(1), two equivalent Mn(2), and two equivalent Mn(3) atoms to form CGd2Mn4 octahedra that share corners with two equivalent Mn(1)Gd2Mn10 cuboctahedra, corners with four equivalent C(1)Gd2Mn4 octahedra, and faces with four equivalent Mn(1)Gd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Mn17C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.482
_cell_length_c   6.482
_cell_angle_alpha   83.149
_cell_angle_beta   83.149
_cell_angle_gamma   83.149
_symmetry_Int_Tables_number   1
_cell_volume   266.960
_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
  Gd  Gd0  1  0.650  0.650  0.650  1.0
  Gd  Gd1  1  0.350  0.350  0.350  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.279  0.721  0.000  1.0
  Mn  Mn6  1  0.721  0.000  0.279  1.0
  Mn  Mn7  1  0.000  0.279  0.721  1.0
  Mn  Mn8  1  0.279  0.000  0.721  1.0
  Mn  Mn9  1  0.000  0.721  0.279  1.0
  Mn  Mn10  1  0.721  0.279  0.000  1.0
  Mn  Mn11  1  0.338  0.338  0.867  1.0
  Mn  Mn12  1  0.338  0.867  0.338  1.0
  Mn  Mn13  1  0.867  0.338  0.338  1.0
  Mn  Mn14  1  0.662  0.662  0.133  1.0
  Mn  Mn15  1  0.662  0.133  0.662  1.0
  Mn  Mn16  1  0.133  0.662  0.662  1.0
  Mn  Mn17  1  0.906  0.906  0.906  1.0
  Mn  Mn18  1  0.094  0.094  0.094  1.0
  C  C19  1  0.500  0.500  0.000  1.0
  C  C20  1  0.500  0.000  0.500  1.0
  C  C21  1  0.000  0.500  0.500  1.0
[/CIF]
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