The compound described by Be12Mo crystallizes in the monoclinic C2/m space group. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent Be(2), two equivalent Be(3), two equivalent Be(4), two equivalent Be(5), two equivalent Be(6), and two equivalent Mo(1) atoms to form a mixture of corner, edge, and face-sharing BeBe10Mo2 cuboctahedra. In the second Be site, Be(2) is bonded to two equivalent Be(1), two equivalent Be(3), two equivalent Be(4), two equivalent Be(5), two equivalent Be(6), and two equivalent Mo(1) atoms to form a mixture of corner, edge, and face-sharing BeBe10Mo2 cuboctahedra. In the third Be site, Be(3) is bonded in a 10-coordinate geometry to one Be(3), two equivalent Be(1), two equivalent Be(2), two equivalent Be(5), two equivalent Be(6), and one Mo(1) atom. In the fourth Be site, Be(4) is bonded in a 10-coordinate geometry to one Be(4), two equivalent Be(1), two equivalent Be(2), two equivalent Be(5), two equivalent Be(6), and one Mo(1) atom. In the fifth Be site, Be(5) is bonded in a distorted q6 geometry to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), two equivalent Be(4), two equivalent Be(6), and two equivalent Mo(1) atoms. In the sixth Be site, Be(6) is bonded in a 12-coordinate geometry to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), two equivalent Be(4), two equivalent Be(5), and two equivalent Mo(1) atoms. Mo(1) is bonded in a 20-coordinate geometry to two equivalent Be(3), two equivalent Be(4), four equivalent Be(1), four equivalent Be(2), four equivalent Be(5), and four equivalent Be(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be12Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.203
_cell_length_b   5.518
_cell_length_c   5.518
_cell_angle_alpha   81.671
_cell_angle_beta   67.605
_cell_angle_gamma   67.605
_symmetry_Int_Tables_number   1
_cell_volume   109.423
_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
  Be  Be0  1  0.500  0.000  0.500  1.0
  Be  Be1  1  0.000  0.500  0.000  1.0
  Be  Be2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.500  1.0
  Be  Be4  1  0.349  0.650  0.650  1.0
  Be  Be5  1  0.000  0.350  0.650  1.0
  Be  Be6  1  0.000  0.650  0.350  1.0
  Be  Be7  1  0.651  0.350  0.350  1.0
  Be  Be8  1  0.289  0.212  0.212  1.0
  Be  Be9  1  0.500  0.790  0.210  1.0
  Be  Be10  1  0.500  0.210  0.790  1.0
  Be  Be11  1  0.711  0.788  0.788  1.0
  Mo  Mo12  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Be12Mo crystallizes in the monoclinic C2/m space group. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent Be(2), two equivalent Be(3), two equivalent Be(4), two equivalent Be(5), two equivalent Be(6), and two equivalent Mo(1) atoms to form a mixture of corner, edge, and face-sharing BeBe10Mo2 cuboctahedra. In the second Be site, Be(2) is bonded to two equivalent Be(1), two equivalent Be(3), two equivalent Be(4), two equivalent Be(5), two equivalent Be(6), and two equivalent Mo(1) atoms to form a mixture of corner, edge, and face-sharing BeBe10Mo2 cuboctahedra. In the third Be site, Be(3) is bonded in a 10-coordinate geometry to one Be(3), two equivalent Be(1), two equivalent Be(2), two equivalent Be(5), two equivalent Be(6), and one Mo(1) atom. In the fourth Be site, Be(4) is bonded in a 10-coordinate geometry to one Be(4), two equivalent Be(1), two equivalent Be(2), two equivalent Be(5), two equivalent Be(6), and one Mo(1) atom. In the fifth Be site, Be(5) is bonded in a distorted q6 geometry to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), two equivalent Be(4), two equivalent Be(6), and two equivalent Mo(1) atoms. In the sixth Be site, Be(6) is bonded in a 12-coordinate geometry to two equivalent Be(1), two equivalent Be(2), two equivalent Be(3), two equivalent Be(4), two equivalent Be(5), and two equivalent Mo(1) atoms. Mo(1) is bonded in a 20-coordinate geometry to two equivalent Be(3), two equivalent Be(4), four equivalent Be(1), four equivalent Be(2), four equivalent Be(5), and four equivalent Be(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be12Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.203
_cell_length_b   5.518
_cell_length_c   5.518
_cell_angle_alpha   81.671
_cell_angle_beta   67.605
_cell_angle_gamma   67.605
_symmetry_Int_Tables_number   1
_cell_volume   109.423
_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
  Be  Be0  1  0.500  0.000  0.500  1.0
  Be  Be1  1  0.000  0.500  0.000  1.0
  Be  Be2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.500  1.0
  Be  Be4  1  0.349  0.650  0.650  1.0
  Be  Be5  1  0.000  0.350  0.650  1.0
  Be  Be6  1  0.000  0.650  0.350  1.0
  Be  Be7  1  0.651  0.350  0.350  1.0
  Be  Be8  1  0.289  0.212  0.212  1.0
  Be  Be9  1  0.500  0.790  0.210  1.0
  Be  Be10  1  0.500  0.210  0.790  1.0
  Be  Be11  1  0.711  0.788  0.788  1.0
  Mo  Mo12  1  0.000  0.000  0.000  1.0
[/CIF]
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