The material structure described by ScNiC2 crystallizes in the tetragonal P4/nmm space group. Sc(1) is bonded to five equivalent C(2) atoms to form a mixture of distorted corner and edge-sharing ScC5 square pyramids. Ni(1) is bonded to four equivalent C(1) atoms to form NiC4 tetrahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Ni(1)C4 tetrahedra, and edges with four equivalent Ni(1)C4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to four equivalent Ni(1) and one C(2) atom. In the second C site, C(2) is bonded to five equivalent Sc(1) and one C(1) atom to form CSc5C octahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Ni(1)C4 tetrahedra, and edges with eight equivalent C(2)Sc5C octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.373
_cell_length_b   3.373
_cell_length_c   7.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   82.533
_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
  Sc  Sc0  1  0.000  0.500  0.657  1.0
  Sc  Sc1  1  0.500  0.000  0.343  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  C  C4  1  0.000  0.500  0.164  1.0
  C  C5  1  0.500  0.000  0.836  1.0
  C  C6  1  0.000  0.500  0.354  1.0
  C  C7  1  0.500  0.000  0.646  1.0
[/CIF]
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The material structure described by ScNiC2 crystallizes in the tetragonal P4/nmm space group. Sc(1) is bonded to five equivalent C(2) atoms to form a mixture of distorted corner and edge-sharing ScC5 square pyramids. Ni(1) is bonded to four equivalent C(1) atoms to form NiC4 tetrahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Ni(1)C4 tetrahedra, and edges with four equivalent Ni(1)C4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to four equivalent Ni(1) and one C(2) atom. In the second C site, C(2) is bonded to five equivalent Sc(1) and one C(1) atom to form CSc5C octahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Ni(1)C4 tetrahedra, and edges with eight equivalent C(2)Sc5C octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScNiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.373
_cell_length_b   3.373
_cell_length_c   7.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   82.533
_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
  Sc  Sc0  1  0.000  0.500  0.657  1.0
  Sc  Sc1  1  0.500  0.000  0.343  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  C  C4  1  0.000  0.500  0.164  1.0
  C  C5  1  0.500  0.000  0.836  1.0
  C  C6  1  0.000  0.500  0.354  1.0
  C  C7  1  0.500  0.000  0.646  1.0
[/CIF]
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