The crystal structure described by YNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Y site, Y(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent B(1), and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_YNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.830
_cell_length_b   6.830
_cell_length_c   6.830
_cell_angle_alpha   112.963
_cell_angle_beta   112.963
_cell_angle_gamma   102.694
_symmetry_Int_Tables_number   1
_cell_volume   242.779
_cell_formula_units_Z   4
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  0.798  0.798  0.000  1.0
  Y  Y1  1  0.202  0.202  0.000  1.0
  Y  Y2  1  0.750  0.250  0.500  1.0
  Y  Y3  1  0.250  0.750  0.500  1.0
  Ni  Ni4  1  0.271  0.500  0.771  1.0
  Ni  Ni5  1  0.729  0.500  0.229  1.0
  Ni  Ni6  1  0.500  0.729  0.229  1.0
  Ni  Ni7  1  0.500  0.271  0.771  1.0
  B  B8  1  0.275  0.112  0.387  1.0
  B  B9  1  0.725  0.888  0.613  1.0
  B  B10  1  0.275  0.888  0.164  1.0
  B  B11  1  0.725  0.112  0.836  1.0
  B  B12  1  0.112  0.725  0.836  1.0
  B  B13  1  0.888  0.275  0.164  1.0
  B  B14  1  0.112  0.275  0.387  1.0
  B  B15  1  0.888  0.725  0.613  1.0
  B  B16  1  0.114  0.114  0.533  1.0
  B  B17  1  0.580  0.580  0.467  1.0
  B  B18  1  0.114  0.580  0.000  1.0
  B  B19  1  0.580  0.114  0.000  1.0
  B  B20  1  0.886  0.886  0.467  1.0
  B  B21  1  0.420  0.420  0.533  1.0
  B  B22  1  0.886  0.420  0.000  1.0
  B  B23  1  0.420  0.886  0.000  1.0
[/CIF]
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The crystal structure described by YNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Y site, Y(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent B(1), and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_YNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.830
_cell_length_b   6.830
_cell_length_c   6.830
_cell_angle_alpha   112.963
_cell_angle_beta   112.963
_cell_angle_gamma   102.694
_symmetry_Int_Tables_number   1
_cell_volume   242.779
_cell_formula_units_Z   4
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  0.798  0.798  0.000  1.0
  Y  Y1  1  0.202  0.202  0.000  1.0
  Y  Y2  1  0.750  0.250  0.500  1.0
  Y  Y3  1  0.250  0.750  0.500  1.0
  Ni  Ni4  1  0.271  0.500  0.771  1.0
  Ni  Ni5  1  0.729  0.500  0.229  1.0
  Ni  Ni6  1  0.500  0.729  0.229  1.0
  Ni  Ni7  1  0.500  0.271  0.771  1.0
  B  B8  1  0.275  0.112  0.387  1.0
  B  B9  1  0.725  0.888  0.613  1.0
  B  B10  1  0.275  0.888  0.164  1.0
  B  B11  1  0.725  0.112  0.836  1.0
  B  B12  1  0.112  0.725  0.836  1.0
  B  B13  1  0.888  0.275  0.164  1.0
  B  B14  1  0.112  0.275  0.387  1.0
  B  B15  1  0.888  0.725  0.613  1.0
  B  B16  1  0.114  0.114  0.533  1.0
  B  B17  1  0.580  0.580  0.467  1.0
  B  B18  1  0.114  0.580  0.000  1.0
  B  B19  1  0.580  0.114  0.000  1.0
  B  B20  1  0.886  0.886  0.467  1.0
  B  B21  1  0.420  0.420  0.533  1.0
  B  B22  1  0.886  0.420  0.000  1.0
  B  B23  1  0.420  0.886  0.000  1.0
[/CIF]
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