The material described by La2Ni5C3 crystallizes in the tetragonal P4/mbm space group. La(1) is bonded in a 14-coordinate geometry to two equivalent Ni(2), eight equivalent Ni(1), and four equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted bent 150 degrees geometry to four equivalent La(1), one C(1), and one C(2) atom. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent La(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to four equivalent La(1), two equivalent Ni(1), and one C(1) atom. In the second C site, C(2) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form corner-sharing CNi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2Ni5C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.268
_cell_length_b   8.268
_cell_length_c   4.026
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   275.235
_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
  La  La0  1  0.338  0.162  0.000  1.0
  La  La1  1  0.662  0.838  0.000  1.0
  La  La2  1  0.162  0.662  0.000  1.0
  La  La3  1  0.838  0.338  1.000  1.0
  Ni  Ni4  1  0.925  0.787  0.500  1.0
  Ni  Ni5  1  0.713  0.575  0.500  1.0
  Ni  Ni6  1  0.425  0.713  0.500  1.0
  Ni  Ni7  1  0.287  0.425  0.500  1.0
  Ni  Ni8  1  0.575  0.287  0.500  1.0
  Ni  Ni9  1  0.787  0.075  0.500  1.0
  Ni  Ni10  1  0.075  0.213  0.500  1.0
  Ni  Ni11  1  0.213  0.925  0.500  1.0
  Ni  Ni12  1  0.500  0.500  0.000  1.0
  Ni  Ni13  1  0.000  1.000  1.000  1.0
  C  C14  1  0.442  0.942  0.500  1.0
  C  C15  1  0.058  0.442  0.500  1.0
  C  C16  1  0.942  0.558  0.500  1.0
  C  C17  1  0.500  0.500  0.500  1.0
  C  C18  1  0.558  0.058  0.500  1.0
  C  C19  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by La2Ni5C3 crystallizes in the tetragonal P4/mbm space group. La(1) is bonded in a 14-coordinate geometry to two equivalent Ni(2), eight equivalent Ni(1), and four equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted bent 150 degrees geometry to four equivalent La(1), one C(1), and one C(2) atom. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent La(1) and two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to four equivalent La(1), two equivalent Ni(1), and one C(1) atom. In the second C site, C(2) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form corner-sharing CNi6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2Ni5C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.268
_cell_length_b   8.268
_cell_length_c   4.026
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   275.235
_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
  La  La0  1  0.338  0.162  0.000  1.0
  La  La1  1  0.662  0.838  0.000  1.0
  La  La2  1  0.162  0.662  0.000  1.0
  La  La3  1  0.838  0.338  1.000  1.0
  Ni  Ni4  1  0.925  0.787  0.500  1.0
  Ni  Ni5  1  0.713  0.575  0.500  1.0
  Ni  Ni6  1  0.425  0.713  0.500  1.0
  Ni  Ni7  1  0.287  0.425  0.500  1.0
  Ni  Ni8  1  0.575  0.287  0.500  1.0
  Ni  Ni9  1  0.787  0.075  0.500  1.0
  Ni  Ni10  1  0.075  0.213  0.500  1.0
  Ni  Ni11  1  0.213  0.925  0.500  1.0
  Ni  Ni12  1  0.500  0.500  0.000  1.0
  Ni  Ni13  1  0.000  1.000  1.000  1.0
  C  C14  1  0.442  0.942  0.500  1.0
  C  C15  1  0.058  0.442  0.500  1.0
  C  C16  1  0.942  0.558  0.500  1.0
  C  C17  1  0.500  0.500  0.500  1.0
  C  C18  1  0.558  0.058  0.500  1.0
  C  C19  1  0.000  0.000  0.500  1.0
[/CIF]
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