The material described by Y3Ni4B4C3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to five equivalent C(1) atoms to form a mixture of edge and corner-sharing YC5 square pyramids. In the second Y site, Y(2) is bonded in a square co-planar geometry to four equivalent C(2) atoms. Ni(1) is bonded to two equivalent B(1) and two equivalent B(2) atoms to form distorted NiB4 tetrahedra that share corners with two equivalent C(2)Y4B2 octahedra, corners with two equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(2) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to five equivalent Y(1) and one B(1) atom to form distorted CY5B octahedra that share corners with four equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Y5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C site, C(2) is bonded to four equivalent Y(2) and two equivalent B(2) atoms to form distorted CY4B2 octahedra that share corners with four equivalent C(2)Y4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(2)Y4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3Ni4B4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.928
_cell_length_b   12.928
_cell_length_c   12.928
_cell_angle_alpha   164.077
_cell_angle_beta   164.077
_cell_angle_gamma   22.593
_symmetry_Int_Tables_number   1
_cell_volume   162.606
_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
  Y  Y0  1  0.701  0.701  0.000  1.0
  Y  Y1  1  0.299  0.299  0.000  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.399  0.899  0.500  1.0
  Ni  Ni4  1  0.601  0.101  0.500  1.0
  Ni  Ni5  1  0.101  0.601  0.500  1.0
  Ni  Ni6  1  0.899  0.399  0.500  1.0
  B  B7  1  0.856  0.856  0.000  1.0
  B  B8  1  0.559  0.559  0.000  1.0
  B  B9  1  0.144  0.144  0.000  1.0
  B  B10  1  0.441  0.441  0.000  1.0
  C  C11  1  0.797  0.797  0.000  1.0
  C  C12  1  0.203  0.203  0.000  1.0
  C  C13  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Y3Ni4B4C3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to five equivalent C(1) atoms to form a mixture of edge and corner-sharing YC5 square pyramids. In the second Y site, Y(2) is bonded in a square co-planar geometry to four equivalent C(2) atoms. Ni(1) is bonded to two equivalent B(1) and two equivalent B(2) atoms to form distorted NiB4 tetrahedra that share corners with two equivalent C(2)Y4B2 octahedra, corners with two equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(2) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to five equivalent Y(1) and one B(1) atom to form distorted CY5B octahedra that share corners with four equivalent C(1)Y5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Y5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C site, C(2) is bonded to four equivalent Y(2) and two equivalent B(2) atoms to form distorted CY4B2 octahedra that share corners with four equivalent C(2)Y4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(2)Y4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y3Ni4B4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.928
_cell_length_b   12.928
_cell_length_c   12.928
_cell_angle_alpha   164.077
_cell_angle_beta   164.077
_cell_angle_gamma   22.593
_symmetry_Int_Tables_number   1
_cell_volume   162.606
_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
  Y  Y0  1  0.701  0.701  0.000  1.0
  Y  Y1  1  0.299  0.299  0.000  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.399  0.899  0.500  1.0
  Ni  Ni4  1  0.601  0.101  0.500  1.0
  Ni  Ni5  1  0.101  0.601  0.500  1.0
  Ni  Ni6  1  0.899  0.399  0.500  1.0
  B  B7  1  0.856  0.856  0.000  1.0
  B  B8  1  0.559  0.559  0.000  1.0
  B  B9  1  0.144  0.144  0.000  1.0
  B  B10  1  0.441  0.441  0.000  1.0
  C  C11  1  0.797  0.797  0.000  1.0
  C  C12  1  0.203  0.203  0.000  1.0
  C  C13  1  0.500  0.500  0.000  1.0
[/CIF]
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