The compound described by Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(2) atoms. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(1), and one Ge(1) atom. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(2), and three equivalent Ge(1) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Mo(3), one Mo(4), four equivalent Mo(1), and two equivalent Ge(1) atoms to form MoZr4Ge2Mo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with ten equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with two equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, and faces with eight equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mo(3), one Mo(4), four equivalent Mo(2), and one Ge(1) atom to form MoZr5GeMo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with ten equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with two equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with eight equivalent Mo(2)Zr5GeMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Zr(3), three equivalent Mo(1), three equivalent Mo(2), and three equivalent Ge(1) atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with six equivalent Mo(4)Zr6Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Mo(1), and three equivalent Mo(2) atoms to form MoZr6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with six equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. Ge(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3GeMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.225
_cell_length_b   9.225
_cell_length_c   9.225
_cell_angle_alpha   33.756
_cell_angle_beta   33.756
_cell_angle_gamma   33.756
_symmetry_Int_Tables_number   1
_cell_volume   216.009
_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
  Zr  Zr0  1  0.625  0.625  0.625  1.0
  Zr  Zr1  1  0.002  0.002  0.002  1.0
  Zr  Zr2  1  0.499  0.499  0.499  1.0
  Ge  Ge3  1  0.125  0.125  0.125  1.0
  Mo  Mo4  1  0.563  0.065  0.563  1.0
  Mo  Mo5  1  0.062  0.560  0.062  1.0
  Mo  Mo6  1  0.065  0.563  0.563  1.0
  Mo  Mo7  1  0.560  0.062  0.062  1.0
  Mo  Mo8  1  0.813  0.813  0.813  1.0
  Mo  Mo9  1  0.312  0.312  0.312  1.0
  Mo  Mo10  1  0.563  0.563  0.065  1.0
  Mo  Mo11  1  0.062  0.062  0.560  1.0
[/CIF]
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The compound described by Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(2) atoms. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(1), and one Ge(1) atom. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(2), and three equivalent Ge(1) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Mo(3), one Mo(4), four equivalent Mo(1), and two equivalent Ge(1) atoms to form MoZr4Ge2Mo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with ten equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with two equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, and faces with eight equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mo(3), one Mo(4), four equivalent Mo(2), and one Ge(1) atom to form MoZr5GeMo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with ten equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with two equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with eight equivalent Mo(2)Zr5GeMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Zr(3), three equivalent Mo(1), three equivalent Mo(2), and three equivalent Ge(1) atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with six equivalent Mo(4)Zr6Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Mo(1), and three equivalent Mo(2) atoms to form MoZr6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with six equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. Ge(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3GeMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.225
_cell_length_b   9.225
_cell_length_c   9.225
_cell_angle_alpha   33.756
_cell_angle_beta   33.756
_cell_angle_gamma   33.756
_symmetry_Int_Tables_number   1
_cell_volume   216.009
_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
  Zr  Zr0  1  0.625  0.625  0.625  1.0
  Zr  Zr1  1  0.002  0.002  0.002  1.0
  Zr  Zr2  1  0.499  0.499  0.499  1.0
  Ge  Ge3  1  0.125  0.125  0.125  1.0
  Mo  Mo4  1  0.563  0.065  0.563  1.0
  Mo  Mo5  1  0.062  0.560  0.062  1.0
  Mo  Mo6  1  0.065  0.563  0.563  1.0
  Mo  Mo7  1  0.560  0.062  0.062  1.0
  Mo  Mo8  1  0.813  0.813  0.813  1.0
  Mo  Mo9  1  0.312  0.312  0.312  1.0
  Mo  Mo10  1  0.563  0.563  0.065  1.0
  Mo  Mo11  1  0.062  0.062  0.560  1.0
[/CIF]
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