The material described by Mo5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded to two equivalent Mo(1), three equivalent B(1), and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing MoSi2B3Mo2 trigonal bipyramids. In the second Mo site, Mo(1) is bonded in a 14-coordinate geometry to eight equivalent Mo(2), four equivalent B(1), and two equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), six equivalent Mo(2), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_SiB2Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.032
_cell_length_b   7.032
_cell_length_c   7.032
_cell_angle_alpha   129.016
_cell_angle_beta   129.016
_cell_angle_gamma   74.985
_symmetry_Int_Tables_number   1
_cell_volume   204.453
_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
  Si  Si0  1  0.750  0.750  0.000  1.0
  Si  Si1  1  0.250  0.250  0.000  1.0
  B  B2  1  0.379  0.879  0.258  1.0
  B  B3  1  0.879  0.621  0.500  1.0
  B  B4  1  0.621  0.121  0.742  1.0
  B  B5  1  0.121  0.379  0.500  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.804  0.976  0.500  1.0
  Mo  Mo8  1  0.304  0.804  0.828  1.0
  Mo  Mo9  1  0.196  0.024  0.500  1.0
  Mo  Mo10  1  0.524  0.696  0.500  1.0
  Mo  Mo11  1  0.024  0.524  0.828  1.0
  Mo  Mo12  1  0.696  0.196  0.172  1.0
  Mo  Mo13  1  0.976  0.476  0.172  1.0
  Mo  Mo14  1  0.500  0.500  0.000  1.0
  Mo  Mo15  1  0.476  0.304  0.500  1.0
[/CIF]
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The material described by Mo5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded to two equivalent Mo(1), three equivalent B(1), and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing MoSi2B3Mo2 trigonal bipyramids. In the second Mo site, Mo(1) is bonded in a 14-coordinate geometry to eight equivalent Mo(2), four equivalent B(1), and two equivalent Si(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), six equivalent Mo(2), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_SiB2Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.032
_cell_length_b   7.032
_cell_length_c   7.032
_cell_angle_alpha   129.016
_cell_angle_beta   129.016
_cell_angle_gamma   74.985
_symmetry_Int_Tables_number   1
_cell_volume   204.453
_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
  Si  Si0  1  0.750  0.750  0.000  1.0
  Si  Si1  1  0.250  0.250  0.000  1.0
  B  B2  1  0.379  0.879  0.258  1.0
  B  B3  1  0.879  0.621  0.500  1.0
  B  B4  1  0.621  0.121  0.742  1.0
  B  B5  1  0.121  0.379  0.500  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.804  0.976  0.500  1.0
  Mo  Mo8  1  0.304  0.804  0.828  1.0
  Mo  Mo9  1  0.196  0.024  0.500  1.0
  Mo  Mo10  1  0.524  0.696  0.500  1.0
  Mo  Mo11  1  0.024  0.524  0.828  1.0
  Mo  Mo12  1  0.696  0.196  0.172  1.0
  Mo  Mo13  1  0.976  0.476  0.172  1.0
  Mo  Mo14  1  0.500  0.500  0.000  1.0
  Mo  Mo15  1  0.476  0.304  0.500  1.0
[/CIF]
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