The material structure described by Ni3ZnB2 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zn(1), one B(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to four equivalent Zn(1), two equivalent B(1), and two equivalent B(2) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. Zn(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1), four equivalent Ni(2), five equivalent Zn(1), and one B(1) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), three equivalent Ni(3), one Zn(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ni(1), two equivalent Ni(2), four equivalent Ni(3), one B(1), and one B(2) atom. is represented by the CIF card [CIF]
data_ZnNi3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.889
_cell_length_b   4.953
_cell_length_c   8.437
_cell_angle_alpha   100.810
_cell_angle_beta   90.000
_cell_angle_gamma   106.957
_symmetry_Int_Tables_number   1
_cell_volume   113.241
_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
  Zn  Zn0  1  0.138  0.277  0.525  1.0
  Zn  Zn1  1  0.862  0.723  0.475  1.0
  Ni  Ni2  1  0.219  0.438  0.251  1.0
  Ni  Ni3  1  0.781  0.562  0.749  1.0
  Ni  Ni4  1  0.496  0.991  0.288  1.0
  Ni  Ni5  1  0.504  0.009  0.712  1.0
  Ni  Ni6  1  0.639  0.277  0.003  1.0
  Ni  Ni7  1  0.361  0.723  0.997  1.0
  B  B8  1  0.155  0.311  0.816  1.0
  B  B9  1  0.845  0.689  0.184  1.0
  B  B10  1  0.015  0.030  0.111  1.0
  B  B11  1  0.985  0.970  0.889  1.0
[/CIF]
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The material structure described by Ni3ZnB2 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zn(1), one B(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to four equivalent Zn(1), two equivalent B(1), and two equivalent B(2) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. Zn(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1), four equivalent Ni(2), five equivalent Zn(1), and one B(1) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), three equivalent Ni(3), one Zn(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ni(1), two equivalent Ni(2), four equivalent Ni(3), one B(1), and one B(2) atom. is represented by the CIF card [CIF]
data_ZnNi3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.889
_cell_length_b   4.953
_cell_length_c   8.437
_cell_angle_alpha   100.810
_cell_angle_beta   90.000
_cell_angle_gamma   106.957
_symmetry_Int_Tables_number   1
_cell_volume   113.241
_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
  Zn  Zn0  1  0.138  0.277  0.525  1.0
  Zn  Zn1  1  0.862  0.723  0.475  1.0
  Ni  Ni2  1  0.219  0.438  0.251  1.0
  Ni  Ni3  1  0.781  0.562  0.749  1.0
  Ni  Ni4  1  0.496  0.991  0.288  1.0
  Ni  Ni5  1  0.504  0.009  0.712  1.0
  Ni  Ni6  1  0.639  0.277  0.003  1.0
  Ni  Ni7  1  0.361  0.723  0.997  1.0
  B  B8  1  0.155  0.311  0.816  1.0
  B  B9  1  0.845  0.689  0.184  1.0
  B  B10  1  0.015  0.030  0.111  1.0
  B  B11  1  0.985  0.970  0.889  1.0
[/CIF]
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