The compound described by NbNi3P2 crystallizes in the monoclinic Pm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(2), and two equivalent P(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(1), and two equivalent P(3) atoms. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(2), and two equivalent P(4) atoms. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one P(2), one P(3), and two equivalent P(5) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one P(1), one P(4), and two equivalent P(6) atoms. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one P(1), one P(3), and two equivalent P(6) atoms. In the fourth Ni site, Ni(4) is bonded in a 4-coordinate geometry to one P(2), one P(4), and two equivalent P(5) atoms. In the fifth Ni site, Ni(5) is bonded in a 4-coordinate geometry to one P(1), one P(3), and two equivalent P(5) atoms. In the sixth Ni site, Ni(6) is bonded in a 4-coordinate geometry to one P(2), one P(4), and two equivalent P(6) atoms. In the seventh Ni site, Ni(7) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(2), and two equivalent P(3) atoms. In the eighth Ni site, Ni(8) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(1), and two equivalent P(4) atoms. In the ninth Ni site, Ni(9) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(1), and two equivalent P(3) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one Ni(2), one Ni(3), one Ni(5), two equivalent Ni(8), and two equivalent Ni(9) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), one Ni(1), one Ni(4), one Ni(6), and two equivalent Ni(7) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one Ni(1), one Ni(3), one Ni(5), two equivalent Ni(7), and two equivalent Ni(9) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), one Ni(2), one Ni(4), one Ni(6), and two equivalent Ni(8) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Nb(3), one Ni(7), one Ni(9), two equivalent Ni(1), two equivalent Ni(4), and two equivalent Ni(5) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Ni(8), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNi3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.590
_cell_length_b   5.919
_cell_length_c   10.417
_cell_angle_alpha   89.529
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.332
_cell_formula_units_Z   3
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
  Nb  Nb0  1  0.500  0.296  0.705  1.0
  Nb  Nb1  1  0.500  0.294  0.293  1.0
  Nb  Nb2  1  0.500  0.795  0.798  1.0
  Ni  Ni3  1  0.000  0.744  0.005  1.0
  Ni  Ni4  1  0.000  0.245  0.499  1.0
  Ni  Ni5  1  0.000  0.634  0.370  1.0
  Ni  Ni6  1  0.000  0.126  0.883  1.0
  Ni  Ni7  1  0.000  0.120  0.126  1.0
  Ni  Ni8  1  0.000  0.632  0.617  1.0
  Ni  Ni9  1  0.500  0.401  0.003  1.0
  Ni  Ni10  1  0.500  0.904  0.496  1.0
  Ni  Ni11  1  0.500  0.801  0.201  1.0
  P  P12  1  0.000  0.994  0.334  1.0
  P  P13  1  0.000  0.495  0.842  1.0
  P  P14  1  0.000  0.507  0.163  1.0
  P  P15  1  0.000  0.997  0.662  1.0
  P  P16  1  0.500  0.005  0.007  1.0
  P  P17  1  0.500  0.513  0.497  1.0
[/CIF]
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The compound described by NbNi3P2 crystallizes in the monoclinic Pm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(2), and two equivalent P(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(1), and two equivalent P(3) atoms. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(2), and two equivalent P(4) atoms. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one P(2), one P(3), and two equivalent P(5) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one P(1), one P(4), and two equivalent P(6) atoms. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one P(1), one P(3), and two equivalent P(6) atoms. In the fourth Ni site, Ni(4) is bonded in a 4-coordinate geometry to one P(2), one P(4), and two equivalent P(5) atoms. In the fifth Ni site, Ni(5) is bonded in a 4-coordinate geometry to one P(1), one P(3), and two equivalent P(5) atoms. In the sixth Ni site, Ni(6) is bonded in a 4-coordinate geometry to one P(2), one P(4), and two equivalent P(6) atoms. In the seventh Ni site, Ni(7) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(2), and two equivalent P(3) atoms. In the eighth Ni site, Ni(8) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(1), and two equivalent P(4) atoms. In the ninth Ni site, Ni(9) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(1), and two equivalent P(3) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one Ni(2), one Ni(3), one Ni(5), two equivalent Ni(8), and two equivalent Ni(9) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), one Ni(1), one Ni(4), one Ni(6), and two equivalent Ni(7) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one Ni(1), one Ni(3), one Ni(5), two equivalent Ni(7), and two equivalent Ni(9) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(3), one Ni(2), one Ni(4), one Ni(6), and two equivalent Ni(8) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Nb(3), one Ni(7), one Ni(9), two equivalent Ni(1), two equivalent Ni(4), and two equivalent Ni(5) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Ni(8), two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbNi3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.590
_cell_length_b   5.919
_cell_length_c   10.417
_cell_angle_alpha   89.529
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.332
_cell_formula_units_Z   3
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
  Nb  Nb0  1  0.500  0.296  0.705  1.0
  Nb  Nb1  1  0.500  0.294  0.293  1.0
  Nb  Nb2  1  0.500  0.795  0.798  1.0
  Ni  Ni3  1  0.000  0.744  0.005  1.0
  Ni  Ni4  1  0.000  0.245  0.499  1.0
  Ni  Ni5  1  0.000  0.634  0.370  1.0
  Ni  Ni6  1  0.000  0.126  0.883  1.0
  Ni  Ni7  1  0.000  0.120  0.126  1.0
  Ni  Ni8  1  0.000  0.632  0.617  1.0
  Ni  Ni9  1  0.500  0.401  0.003  1.0
  Ni  Ni10  1  0.500  0.904  0.496  1.0
  Ni  Ni11  1  0.500  0.801  0.201  1.0
  P  P12  1  0.000  0.994  0.334  1.0
  P  P13  1  0.000  0.495  0.842  1.0
  P  P14  1  0.000  0.507  0.163  1.0
  P  P15  1  0.000  0.997  0.662  1.0
  P  P16  1  0.500  0.005  0.007  1.0
  P  P17  1  0.500  0.513  0.497  1.0
[/CIF]
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