The material structure described by Mo3H crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to eight equivalent Mo(1) and four equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing MoMo8H4 cuboctahedra. H(1) is bonded in a square co-planar geometry to four equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_Mo3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.059
_cell_length_b   5.059
_cell_length_c   5.059
_cell_angle_alpha   138.870
_cell_angle_beta   138.870
_cell_angle_gamma   59.573
_symmetry_Int_Tables_number   1
_cell_volume   55.457
_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
  Mo  Mo0  1  0.750  0.250  0.500  1.0
  Mo  Mo1  1  0.250  0.750  0.500  1.0
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Mo3H crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Mo(2) atoms. In the second Mo site, Mo(2) is bonded to eight equivalent Mo(1) and four equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing MoMo8H4 cuboctahedra. H(1) is bonded in a square co-planar geometry to four equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_Mo3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.059
_cell_length_b   5.059
_cell_length_c   5.059
_cell_angle_alpha   138.870
_cell_angle_beta   138.870
_cell_angle_gamma   59.573
_symmetry_Int_Tables_number   1
_cell_volume   55.457
_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
  Mo  Mo0  1  0.750  0.250  0.500  1.0
  Mo  Mo1  1  0.250  0.750  0.500  1.0
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.000  0.000  0.000  1.0
[/CIF]
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