The material described by Zr9Mo4Ni crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Ni(1) atom. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to two equivalent Mo(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to two equivalent Zr(2), six equivalent Zr(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to six equivalent Zr(1) and six equivalent Mo(1) atoms to form face-sharing MoZr6Mo6 cuboctahedra. Ni(1) is bonded in a 6-coordinate geometry to six equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr9NiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.838
_cell_length_b   8.838
_cell_length_c   8.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   568.039
_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
  Zr  Zr0  1  0.199  0.801  0.444  1.0
  Zr  Zr1  1  0.199  0.398  0.444  1.0
  Zr  Zr2  1  0.602  0.801  0.444  1.0
  Zr  Zr3  1  0.801  0.199  0.556  1.0
  Zr  Zr4  1  0.801  0.602  0.556  1.0
  Zr  Zr5  1  0.398  0.199  0.556  1.0
  Zr  Zr6  1  0.801  0.199  0.944  1.0
  Zr  Zr7  1  0.801  0.602  0.944  1.0
  Zr  Zr8  1  0.398  0.199  0.944  1.0
  Zr  Zr9  1  0.199  0.801  0.056  1.0
  Zr  Zr10  1  0.199  0.398  0.056  1.0
  Zr  Zr11  1  0.602  0.801  0.056  1.0
  Zr  Zr12  1  0.541  0.459  0.250  1.0
  Zr  Zr13  1  0.541  0.082  0.250  1.0
  Zr  Zr14  1  0.918  0.459  0.250  1.0
  Zr  Zr15  1  0.459  0.541  0.750  1.0
  Zr  Zr16  1  0.459  0.918  0.750  1.0
  Zr  Zr17  1  0.082  0.541  0.750  1.0
  Ni  Ni18  1  0.333  0.667  0.250  1.0
  Ni  Ni19  1  0.667  0.333  0.750  1.0
  Mo  Mo20  1  0.890  0.110  0.250  1.0
  Mo  Mo21  1  0.890  0.780  0.250  1.0
  Mo  Mo22  1  0.220  0.110  0.250  1.0
  Mo  Mo23  1  0.110  0.890  0.750  1.0
  Mo  Mo24  1  0.110  0.220  0.750  1.0
  Mo  Mo25  1  0.780  0.890  0.750  1.0
  Mo  Mo26  1  0.000  0.000  0.500  1.0
  Mo  Mo27  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr9Mo4Ni crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Mo(2), three equivalent Mo(1), and one Ni(1) atom. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to two equivalent Mo(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to two equivalent Zr(2), six equivalent Zr(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to six equivalent Zr(1) and six equivalent Mo(1) atoms to form face-sharing MoZr6Mo6 cuboctahedra. Ni(1) is bonded in a 6-coordinate geometry to six equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr9NiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.838
_cell_length_b   8.838
_cell_length_c   8.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   568.039
_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
  Zr  Zr0  1  0.199  0.801  0.444  1.0
  Zr  Zr1  1  0.199  0.398  0.444  1.0
  Zr  Zr2  1  0.602  0.801  0.444  1.0
  Zr  Zr3  1  0.801  0.199  0.556  1.0
  Zr  Zr4  1  0.801  0.602  0.556  1.0
  Zr  Zr5  1  0.398  0.199  0.556  1.0
  Zr  Zr6  1  0.801  0.199  0.944  1.0
  Zr  Zr7  1  0.801  0.602  0.944  1.0
  Zr  Zr8  1  0.398  0.199  0.944  1.0
  Zr  Zr9  1  0.199  0.801  0.056  1.0
  Zr  Zr10  1  0.199  0.398  0.056  1.0
  Zr  Zr11  1  0.602  0.801  0.056  1.0
  Zr  Zr12  1  0.541  0.459  0.250  1.0
  Zr  Zr13  1  0.541  0.082  0.250  1.0
  Zr  Zr14  1  0.918  0.459  0.250  1.0
  Zr  Zr15  1  0.459  0.541  0.750  1.0
  Zr  Zr16  1  0.459  0.918  0.750  1.0
  Zr  Zr17  1  0.082  0.541  0.750  1.0
  Ni  Ni18  1  0.333  0.667  0.250  1.0
  Ni  Ni19  1  0.667  0.333  0.750  1.0
  Mo  Mo20  1  0.890  0.110  0.250  1.0
  Mo  Mo21  1  0.890  0.780  0.250  1.0
  Mo  Mo22  1  0.220  0.110  0.250  1.0
  Mo  Mo23  1  0.110  0.890  0.750  1.0
  Mo  Mo24  1  0.110  0.220  0.750  1.0
  Mo  Mo25  1  0.780  0.890  0.750  1.0
  Mo  Mo26  1  0.000  0.000  0.500  1.0
  Mo  Mo27  1  0.000  0.000  0.000  1.0
[/CIF]
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