The structure described by MgCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to twelve equivalent Ni(1) atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent Mg(1)Ni12 cuboctahedra, faces with six equivalent Mg(1)Ni12 cuboctahedra, and faces with eight equivalent C(1)Ni6 octahedra. Ni(1) is bonded in a distorted linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to six equivalent Ni(1) atoms to form CNi6 octahedra that share corners with six equivalent C(1)Ni6 octahedra and faces with eight equivalent Mg(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.784
_cell_length_b   3.784
_cell_length_c   3.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   54.164
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  C  C4  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by MgCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to twelve equivalent Ni(1) atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent Mg(1)Ni12 cuboctahedra, faces with six equivalent Mg(1)Ni12 cuboctahedra, and faces with eight equivalent C(1)Ni6 octahedra. Ni(1) is bonded in a distorted linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to six equivalent Ni(1) atoms to form CNi6 octahedra that share corners with six equivalent C(1)Ni6 octahedra and faces with eight equivalent Mg(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.784
_cell_length_b   3.784
_cell_length_c   3.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   54.164
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  C  C4  1  0.500  0.500  0.500  1.0
[/CIF]
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