The material described by Ni7(Mo3P2)3 crystallizes in the triclinic P-1 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one Mo(2), one Mo(5), one Ni(3), two equivalent Ni(2), two equivalent Ni(4), one P(1), one P(2), and two equivalent P(3) atoms. In the second Mo site, Mo(2) is bonded in a 13-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Ni(3), one Ni(4), two equivalent Ni(1), one P(2), one P(3), and two equivalent P(1) atoms. In the third Mo site, Mo(3) is bonded in a 8-coordinate geometry to one Mo(2), one Mo(4), one Mo(5), two equivalent Ni(1), two equivalent Ni(2), one P(1), one P(2), and two equivalent P(3) atoms. In the fourth Mo site, Mo(4) is bonded in a 13-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Ni(2), one Ni(3), one Ni(4), two equivalent Ni(1), one P(1), one P(3), and two equivalent P(2) atoms. In the fifth Mo site, Mo(5) is bonded in a distorted octahedral geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(4), one P(1), one P(2), and one P(3) atom. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Mo(4), two equivalent Mo(1), two equivalent Mo(3), one P(1), and one P(2) atom. In the third Ni site, Ni(3) is bonded in a distorted linear geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(4), and two equivalent P(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Mo(2), one Mo(4), two equivalent Mo(1), one P(2), and one P(3) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Mo(5), two equivalent Mo(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(5), two equivalent Mo(4), one Ni(1), one Ni(2), and one Ni(4) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), one Ni(1), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni7(Mo3P2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.018
_cell_length_b   7.050
_cell_length_c   7.069
_cell_angle_alpha   68.930
_cell_angle_beta   72.798
_cell_angle_gamma   60.446
_symmetry_Int_Tables_number   1
_cell_volume   280.846
_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
  Ni  Ni0  1  0.644  0.620  0.169  1.0
  Ni  Ni1  1  0.356  0.380  0.831  1.0
  Ni  Ni2  1  0.217  0.419  0.497  1.0
  Ni  Ni3  1  0.783  0.581  0.503  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.634  0.285  0.499  1.0
  Ni  Ni6  1  0.366  0.715  0.501  1.0
  Mo  Mo7  1  0.059  0.134  0.557  1.0
  Mo  Mo8  1  0.941  0.866  0.443  1.0
  Mo  Mo9  1  0.300  0.053  0.161  1.0
  Mo  Mo10  1  0.700  0.947  0.839  1.0
  Mo  Mo11  1  0.075  0.531  0.152  1.0
  Mo  Mo12  1  0.925  0.469  0.848  1.0
  Mo  Mo13  1  0.563  0.285  0.141  1.0
  Mo  Mo14  1  0.437  0.715  0.859  1.0
  Mo  Mo15  1  0.000  0.000  0.000  1.0
  P  P16  1  0.298  0.126  0.778  1.0
  P  P17  1  0.702  0.874  0.222  1.0
  P  P18  1  0.300  0.667  0.232  1.0
  P  P19  1  0.700  0.333  0.768  1.0
  P  P20  1  0.901  0.265  0.234  1.0
  P  P21  1  0.099  0.735  0.766  1.0
[/CIF]
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The material described by Ni7(Mo3P2)3 crystallizes in the triclinic P-1 space group. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one Mo(2), one Mo(5), one Ni(3), two equivalent Ni(2), two equivalent Ni(4), one P(1), one P(2), and two equivalent P(3) atoms. In the second Mo site, Mo(2) is bonded in a 13-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Ni(3), one Ni(4), two equivalent Ni(1), one P(2), one P(3), and two equivalent P(1) atoms. In the third Mo site, Mo(3) is bonded in a 8-coordinate geometry to one Mo(2), one Mo(4), one Mo(5), two equivalent Ni(1), two equivalent Ni(2), one P(1), one P(2), and two equivalent P(3) atoms. In the fourth Mo site, Mo(4) is bonded in a 13-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Ni(2), one Ni(3), one Ni(4), two equivalent Ni(1), one P(1), one P(3), and two equivalent P(2) atoms. In the fifth Mo site, Mo(5) is bonded in a distorted octahedral geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(4), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(4), one P(1), one P(2), and one P(3) atom. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Mo(4), two equivalent Mo(1), two equivalent Mo(3), one P(1), and one P(2) atom. In the third Ni site, Ni(3) is bonded in a distorted linear geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(4), and two equivalent P(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Mo(2), one Mo(4), two equivalent Mo(1), one P(2), and one P(3) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Mo(5), two equivalent Mo(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(5), two equivalent Mo(4), one Ni(1), one Ni(2), and one Ni(4) atom. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), one Ni(1), and one Ni(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni7(Mo3P2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.018
_cell_length_b   7.050
_cell_length_c   7.069
_cell_angle_alpha   68.930
_cell_angle_beta   72.798
_cell_angle_gamma   60.446
_symmetry_Int_Tables_number   1
_cell_volume   280.846
_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
  Ni  Ni0  1  0.644  0.620  0.169  1.0
  Ni  Ni1  1  0.356  0.380  0.831  1.0
  Ni  Ni2  1  0.217  0.419  0.497  1.0
  Ni  Ni3  1  0.783  0.581  0.503  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.634  0.285  0.499  1.0
  Ni  Ni6  1  0.366  0.715  0.501  1.0
  Mo  Mo7  1  0.059  0.134  0.557  1.0
  Mo  Mo8  1  0.941  0.866  0.443  1.0
  Mo  Mo9  1  0.300  0.053  0.161  1.0
  Mo  Mo10  1  0.700  0.947  0.839  1.0
  Mo  Mo11  1  0.075  0.531  0.152  1.0
  Mo  Mo12  1  0.925  0.469  0.848  1.0
  Mo  Mo13  1  0.563  0.285  0.141  1.0
  Mo  Mo14  1  0.437  0.715  0.859  1.0
  Mo  Mo15  1  0.000  0.000  0.000  1.0
  P  P16  1  0.298  0.126  0.778  1.0
  P  P17  1  0.702  0.874  0.222  1.0
  P  P18  1  0.300  0.667  0.232  1.0
  P  P19  1  0.700  0.333  0.768  1.0
  P  P20  1  0.901  0.265  0.234  1.0
  P  P21  1  0.099  0.735  0.766  1.0
[/CIF]
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