The material described by Mo9NiSi6 crystallizes in the tetragonal I-42m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Ni(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted hexagonal planar geometry to two equivalent Ni(1) and four equivalent Si(1) atoms. Ni(1) is bonded in a 14-coordinate geometry to two equivalent Mo(2), eight equivalent Mo(1), and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Mo(2), eight equivalent Mo(1), and one Ni(1) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to eight equivalent Mo(1) and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_Si6NiMo9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.223
_cell_length_b   7.223
_cell_length_c   7.223
_cell_angle_alpha   96.691
_cell_angle_beta   96.691
_cell_angle_gamma   140.082
_symmetry_Int_Tables_number   1
_cell_volume   227.286
_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
  Si  Si0  1  0.611  0.932  0.000  1.0
  Si  Si1  1  0.932  0.611  0.000  1.0
  Si  Si2  1  0.068  0.068  0.679  1.0
  Si  Si3  1  0.389  0.389  0.321  1.0
  Si  Si4  1  0.500  0.000  0.500  1.0
  Si  Si5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.671  0.473  0.647  1.0
  Mo  Mo8  1  0.826  0.024  0.353  1.0
  Mo  Mo9  1  0.174  0.527  0.198  1.0
  Mo  Mo10  1  0.329  0.976  0.802  1.0
  Mo  Mo11  1  0.976  0.329  0.802  1.0
  Mo  Mo12  1  0.527  0.174  0.198  1.0
  Mo  Mo13  1  0.024  0.826  0.353  1.0
  Mo  Mo14  1  0.473  0.671  0.647  1.0
  Mo  Mo15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Mo9NiSi6 crystallizes in the tetragonal I-42m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Ni(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted hexagonal planar geometry to two equivalent Ni(1) and four equivalent Si(1) atoms. Ni(1) is bonded in a 14-coordinate geometry to two equivalent Mo(2), eight equivalent Mo(1), and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Mo(2), eight equivalent Mo(1), and one Ni(1) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to eight equivalent Mo(1) and two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_Si6NiMo9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.223
_cell_length_b   7.223
_cell_length_c   7.223
_cell_angle_alpha   96.691
_cell_angle_beta   96.691
_cell_angle_gamma   140.082
_symmetry_Int_Tables_number   1
_cell_volume   227.286
_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
  Si  Si0  1  0.611  0.932  0.000  1.0
  Si  Si1  1  0.932  0.611  0.000  1.0
  Si  Si2  1  0.068  0.068  0.679  1.0
  Si  Si3  1  0.389  0.389  0.321  1.0
  Si  Si4  1  0.500  0.000  0.500  1.0
  Si  Si5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.671  0.473  0.647  1.0
  Mo  Mo8  1  0.826  0.024  0.353  1.0
  Mo  Mo9  1  0.174  0.527  0.198  1.0
  Mo  Mo10  1  0.329  0.976  0.802  1.0
  Mo  Mo11  1  0.976  0.329  0.802  1.0
  Mo  Mo12  1  0.527  0.174  0.198  1.0
  Mo  Mo13  1  0.024  0.826  0.353  1.0
  Mo  Mo14  1  0.473  0.671  0.647  1.0
  Mo  Mo15  1  0.500  0.500  0.000  1.0
[/CIF]
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