The material described by Hf4(Ru4C)3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Ru(1), four equivalent Ru(3), and four equivalent Ru(4) atoms to form HfRu12 cuboctahedra that share corners with four equivalent Hf(2)Ru12 cuboctahedra, corners with eight equivalent Hf(1)Ru12 cuboctahedra,  a faceface with one Hf(2)Ru12 cuboctahedra, faces with five equivalent Hf(1)Ru12 cuboctahedra, and faces with four equivalent C(1)Ru6 octahedra. In the second Hf site, Hf(2) is bonded to four equivalent Ru(2), four equivalent Ru(4), and four equivalent Ru(5) atoms to form HfRu12 cuboctahedra that share corners with four equivalent Hf(1)Ru12 cuboctahedra, corners with eight equivalent Hf(2)Ru12 cuboctahedra,  a faceface with one Hf(1)Ru12 cuboctahedra, faces with five equivalent Hf(2)Ru12 cuboctahedra, faces with four equivalent C(1)Ru6 octahedra, and faces with four equivalent C(2)Ru6 octahedra. There are five inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1) and one C(1) atom. In the second Ru site, Ru(2) is bonded to four equivalent Hf(2), one C(1), and one C(2) atom to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third Ru site, Ru(3) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) atoms. In the fourth Ru site, Ru(4) is bonded in a 2-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and two equivalent C(1) atoms. In the fifth Ru site, Ru(5) is bonded to four equivalent Hf(2) and two equivalent C(2) atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ru(1), one Ru(2), and four equivalent Ru(4) atoms to form CRu6 octahedra that share  a cornercorner with one C(2)Ru6 octahedra, corners with four equivalent C(1)Ru6 octahedra, faces with four equivalent Hf(1)Ru12 cuboctahedra, and faces with four equivalent Hf(2)Ru12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second C site, C(2) is bonded to two equivalent Ru(2) and four equivalent Ru(5) atoms to form CRu6 octahedra that share corners with two equivalent C(1)Ru6 octahedra, corners with four equivalent C(2)Ru6 octahedra, and faces with eight equivalent Hf(2)Ru12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Hf4(Ru4C)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.082
_cell_length_b   4.082
_cell_length_c   15.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.257
_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
  Hf  Hf0  1  0.000  0.000  0.882  1.0
  Hf  Hf1  1  0.000  0.000  0.118  1.0
  Hf  Hf2  1  0.000  0.000  0.373  1.0
  Hf  Hf3  1  0.000  0.000  0.627  1.0
  Ru  Ru4  1  0.500  0.500  0.884  1.0
  Ru  Ru5  1  0.500  0.500  0.116  1.0
  Ru  Ru6  1  0.500  0.500  0.373  1.0
  Ru  Ru7  1  0.500  0.500  0.627  1.0
  Ru  Ru8  1  0.500  0.000  0.000  1.0
  Ru  Ru9  1  0.500  0.000  0.249  1.0
  Ru  Ru10  1  0.500  0.000  0.500  1.0
  Ru  Ru11  1  0.500  0.000  0.751  1.0
  Ru  Ru12  1  0.000  0.500  0.000  1.0
  Ru  Ru13  1  0.000  0.500  0.249  1.0
  Ru  Ru14  1  0.000  0.500  0.500  1.0
  Ru  Ru15  1  0.000  0.500  0.751  1.0
  C  C16  1  0.500  0.500  0.239  1.0
  C  C17  1  0.500  0.500  0.500  1.0
  C  C18  1  0.500  0.500  0.761  1.0
[/CIF]
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The material described by Hf4(Ru4C)3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Ru(1), four equivalent Ru(3), and four equivalent Ru(4) atoms to form HfRu12 cuboctahedra that share corners with four equivalent Hf(2)Ru12 cuboctahedra, corners with eight equivalent Hf(1)Ru12 cuboctahedra,  a faceface with one Hf(2)Ru12 cuboctahedra, faces with five equivalent Hf(1)Ru12 cuboctahedra, and faces with four equivalent C(1)Ru6 octahedra. In the second Hf site, Hf(2) is bonded to four equivalent Ru(2), four equivalent Ru(4), and four equivalent Ru(5) atoms to form HfRu12 cuboctahedra that share corners with four equivalent Hf(1)Ru12 cuboctahedra, corners with eight equivalent Hf(2)Ru12 cuboctahedra,  a faceface with one Hf(1)Ru12 cuboctahedra, faces with five equivalent Hf(2)Ru12 cuboctahedra, faces with four equivalent C(1)Ru6 octahedra, and faces with four equivalent C(2)Ru6 octahedra. There are five inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1) and one C(1) atom. In the second Ru site, Ru(2) is bonded to four equivalent Hf(2), one C(1), and one C(2) atom to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third Ru site, Ru(3) is bonded in a distorted square co-planar geometry to four equivalent Hf(1) atoms. In the fourth Ru site, Ru(4) is bonded in a 2-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), and two equivalent C(1) atoms. In the fifth Ru site, Ru(5) is bonded to four equivalent Hf(2) and two equivalent C(2) atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Ru(1), one Ru(2), and four equivalent Ru(4) atoms to form CRu6 octahedra that share  a cornercorner with one C(2)Ru6 octahedra, corners with four equivalent C(1)Ru6 octahedra, faces with four equivalent Hf(1)Ru12 cuboctahedra, and faces with four equivalent Hf(2)Ru12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second C site, C(2) is bonded to two equivalent Ru(2) and four equivalent Ru(5) atoms to form CRu6 octahedra that share corners with two equivalent C(1)Ru6 octahedra, corners with four equivalent C(2)Ru6 octahedra, and faces with eight equivalent Hf(2)Ru12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Hf4(Ru4C)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.082
_cell_length_b   4.082
_cell_length_c   15.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.257
_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
  Hf  Hf0  1  0.000  0.000  0.882  1.0
  Hf  Hf1  1  0.000  0.000  0.118  1.0
  Hf  Hf2  1  0.000  0.000  0.373  1.0
  Hf  Hf3  1  0.000  0.000  0.627  1.0
  Ru  Ru4  1  0.500  0.500  0.884  1.0
  Ru  Ru5  1  0.500  0.500  0.116  1.0
  Ru  Ru6  1  0.500  0.500  0.373  1.0
  Ru  Ru7  1  0.500  0.500  0.627  1.0
  Ru  Ru8  1  0.500  0.000  0.000  1.0
  Ru  Ru9  1  0.500  0.000  0.249  1.0
  Ru  Ru10  1  0.500  0.000  0.500  1.0
  Ru  Ru11  1  0.500  0.000  0.751  1.0
  Ru  Ru12  1  0.000  0.500  0.000  1.0
  Ru  Ru13  1  0.000  0.500  0.249  1.0
  Ru  Ru14  1  0.000  0.500  0.500  1.0
  Ru  Ru15  1  0.000  0.500  0.751  1.0
  C  C16  1  0.500  0.500  0.239  1.0
  C  C17  1  0.500  0.500  0.500  1.0
  C  C18  1  0.500  0.500  0.761  1.0
[/CIF]
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