The material described by Nd2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1), two equivalent Fe(4), three equivalent Fe(2), one Ga(1), two equivalent Ga(2), and two equivalent C(1) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), four equivalent Fe(5), one Ga(1), and two equivalent Ga(2) atoms. In the second Fe site, Fe(2) is bonded to three equivalent Nd(1), one Fe(1), two equivalent Fe(3), two equivalent Fe(4), two equivalent Fe(5), and two equivalent Ga(2) atoms to form FeNd3Ga2Fe7 cuboctahedra that share corners with two equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with three equivalent Ga(1)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, corners with four equivalent C(1)Nd2Fe4 octahedra,  an edgeedge with one Fe(2)Nd3Ga2Fe7 cuboctahedra,  an edgeedge with one Ga(1)Nd2Fe10 cuboctahedra, edges with two equivalent Ga(2)Nd2Fe10 cuboctahedra,  a faceface with one Fe(2)Nd3Ga2Fe7 cuboctahedra,  a faceface with one Ga(1)Nd2Fe10 cuboctahedra, faces with two equivalent Ga(2)Nd2Fe10 cuboctahedra, and faces with two equivalent C(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(1), one Fe(2), one Fe(4), one Ga(1), one Ga(2), and one C(1) atom. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(5), and two equivalent Ga(2) atoms. In the fifth Fe site, Fe(5) is bonded in a single-bond geometry to one Fe(2), one Fe(4), two equivalent Fe(1), one Ga(1), one Ga(2), and one C(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(5) atoms to form distorted GaNd2Fe10 cuboctahedra that share corners with four equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with six equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, edges with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with four equivalent Ga(2)Nd2Fe10 cuboctahedra, and faces with four equivalent C(1)Nd2Fe4 octahedra. In the second Ga site, Ga(2) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(5) atoms to form distorted GaNd2Fe10 cuboctahedra that share corners with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, corners with two equivalent Ga(1)Nd2Fe10 cuboctahedra, corners with two equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with two equivalent C(1)Nd2Fe4 octahedra, edges with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Ga(1)Nd2Fe10 cuboctahedra, faces with two equivalent Ga(2)Nd2Fe10 cuboctahedra, and faces with two equivalent C(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to two equivalent Nd(1), two equivalent Fe(3), and two equivalent Fe(5) atoms to form CNd2Fe4 octahedra that share corners with two equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, corners with two equivalent C(1)Nd2Fe4 octahedra, faces with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Ga(1)Nd2Fe10 cuboctahedra, and faces with two equivalent Ga(2)Nd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Ga3(Fe7C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   6.541
_cell_length_c   6.520
_cell_angle_alpha   83.852
_cell_angle_beta   83.852
_cell_angle_gamma   83.683
_symmetry_Int_Tables_number   1
_cell_volume   274.393
_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
  Nd  Nd0  1  0.348  0.348  0.336  1.0
  Nd  Nd1  1  0.652  0.652  0.664  1.0
  Ga  Ga2  1  0.000  0.000  0.500  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.092  0.092  0.094  1.0
  Fe  Fe6  1  0.908  0.908  0.906  1.0
  Fe  Fe7  1  0.657  0.657  0.152  1.0
  Fe  Fe8  1  0.655  0.149  0.657  1.0
  Fe  Fe9  1  0.149  0.655  0.657  1.0
  Fe  Fe10  1  0.343  0.343  0.848  1.0
  Fe  Fe11  1  0.345  0.851  0.343  1.0
  Fe  Fe12  1  0.851  0.345  0.343  1.0
  Fe  Fe13  1  0.715  0.285  0.000  1.0
  Fe  Fe14  1  0.286  0.001  0.713  1.0
  Fe  Fe15  1  0.999  0.714  0.287  1.0
  Fe  Fe16  1  0.714  0.999  0.287  1.0
  Fe  Fe17  1  0.001  0.286  0.713  1.0
  Fe  Fe18  1  0.285  0.715  0.000  1.0
  C  C19  1  0.500  0.000  0.500  1.0
  C  C20  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Nd2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1), two equivalent Fe(4), three equivalent Fe(2), one Ga(1), two equivalent Ga(2), and two equivalent C(1) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to one Nd(1), one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), four equivalent Fe(5), one Ga(1), and two equivalent Ga(2) atoms. In the second Fe site, Fe(2) is bonded to three equivalent Nd(1), one Fe(1), two equivalent Fe(3), two equivalent Fe(4), two equivalent Fe(5), and two equivalent Ga(2) atoms to form FeNd3Ga2Fe7 cuboctahedra that share corners with two equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with three equivalent Ga(1)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, corners with four equivalent C(1)Nd2Fe4 octahedra,  an edgeedge with one Fe(2)Nd3Ga2Fe7 cuboctahedra,  an edgeedge with one Ga(1)Nd2Fe10 cuboctahedra, edges with two equivalent Ga(2)Nd2Fe10 cuboctahedra,  a faceface with one Fe(2)Nd3Ga2Fe7 cuboctahedra,  a faceface with one Ga(1)Nd2Fe10 cuboctahedra, faces with two equivalent Ga(2)Nd2Fe10 cuboctahedra, and faces with two equivalent C(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 63-69°. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(1), one Fe(2), one Fe(4), one Ga(1), one Ga(2), and one C(1) atom. In the fourth Fe site, Fe(4) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(5), and two equivalent Ga(2) atoms. In the fifth Fe site, Fe(5) is bonded in a single-bond geometry to one Fe(2), one Fe(4), two equivalent Fe(1), one Ga(1), one Ga(2), and one C(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Nd(1), two equivalent Fe(1), four equivalent Fe(3), and four equivalent Fe(5) atoms to form distorted GaNd2Fe10 cuboctahedra that share corners with four equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with six equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, edges with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with four equivalent Ga(2)Nd2Fe10 cuboctahedra, and faces with four equivalent C(1)Nd2Fe4 octahedra. In the second Ga site, Ga(2) is bonded to two equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), and two equivalent Fe(5) atoms to form distorted GaNd2Fe10 cuboctahedra that share corners with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, corners with two equivalent Ga(1)Nd2Fe10 cuboctahedra, corners with two equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with two equivalent C(1)Nd2Fe4 octahedra, edges with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Ga(1)Nd2Fe10 cuboctahedra, faces with two equivalent Ga(2)Nd2Fe10 cuboctahedra, and faces with two equivalent C(1)Nd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded to two equivalent Nd(1), two equivalent Fe(3), and two equivalent Fe(5) atoms to form CNd2Fe4 octahedra that share corners with two equivalent Ga(2)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, corners with two equivalent C(1)Nd2Fe4 octahedra, faces with two equivalent Fe(2)Nd3Ga2Fe7 cuboctahedra, faces with two equivalent Ga(1)Nd2Fe10 cuboctahedra, and faces with two equivalent Ga(2)Nd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Ga3(Fe7C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.541
_cell_length_b   6.541
_cell_length_c   6.520
_cell_angle_alpha   83.852
_cell_angle_beta   83.852
_cell_angle_gamma   83.683
_symmetry_Int_Tables_number   1
_cell_volume   274.393
_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
  Nd  Nd0  1  0.348  0.348  0.336  1.0
  Nd  Nd1  1  0.652  0.652  0.664  1.0
  Ga  Ga2  1  0.000  0.000  0.500  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  Ga  Ga4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.092  0.092  0.094  1.0
  Fe  Fe6  1  0.908  0.908  0.906  1.0
  Fe  Fe7  1  0.657  0.657  0.152  1.0
  Fe  Fe8  1  0.655  0.149  0.657  1.0
  Fe  Fe9  1  0.149  0.655  0.657  1.0
  Fe  Fe10  1  0.343  0.343  0.848  1.0
  Fe  Fe11  1  0.345  0.851  0.343  1.0
  Fe  Fe12  1  0.851  0.345  0.343  1.0
  Fe  Fe13  1  0.715  0.285  0.000  1.0
  Fe  Fe14  1  0.286  0.001  0.713  1.0
  Fe  Fe15  1  0.999  0.714  0.287  1.0
  Fe  Fe16  1  0.714  0.999  0.287  1.0
  Fe  Fe17  1  0.001  0.286  0.713  1.0
  Fe  Fe18  1  0.285  0.715  0.000  1.0
  C  C19  1  0.500  0.000  0.500  1.0
  C  C20  1  0.000  0.500  0.500  1.0
[/CIF]
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