The material described by UMoB4 crystallizes in the orthorhombic Cmmm space group. U(1) is bonded in a 18-coordinate geometry to four equivalent Mo(1), two equivalent B(3), four equivalent B(2), and eight equivalent B(1) atoms. Mo(1) is bonded in a 15-coordinate geometry to four equivalent U(1), one Mo(1), two equivalent B(2), four equivalent B(1), and four equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Mo(1), one B(2), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent U(1), four equivalent Mo(1), one B(3), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_UB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.672
_cell_length_b   5.945
_cell_length_c   5.945
_cell_angle_alpha   103.789
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.046
_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
  U  U0  1  0.000  0.301  0.699  1.0
  U  U1  1  0.000  0.699  0.301  1.0
  B  B2  1  0.500  0.935  0.616  1.0
  B  B3  1  0.500  0.065  0.384  1.0
  B  B4  1  0.500  0.616  0.935  1.0
  B  B5  1  0.500  0.384  0.065  1.0
  B  B6  1  0.500  0.620  0.620  1.0
  B  B7  1  0.500  0.380  0.380  1.0
  B  B8  1  0.500  0.093  0.907  1.0
  B  B9  1  0.500  0.907  0.093  1.0
  Mo  Mo10  1  0.000  0.817  0.817  1.0
  Mo  Mo11  1  0.000  0.183  0.183  1.0
[/CIF]
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The material described by UMoB4 crystallizes in the orthorhombic Cmmm space group. U(1) is bonded in a 18-coordinate geometry to four equivalent Mo(1), two equivalent B(3), four equivalent B(2), and eight equivalent B(1) atoms. Mo(1) is bonded in a 15-coordinate geometry to four equivalent U(1), one Mo(1), two equivalent B(2), four equivalent B(1), and four equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Mo(1), one B(2), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent U(1), four equivalent Mo(1), one B(3), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_UB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.672
_cell_length_b   5.945
_cell_length_c   5.945
_cell_angle_alpha   103.789
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.046
_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
  U  U0  1  0.000  0.301  0.699  1.0
  U  U1  1  0.000  0.699  0.301  1.0
  B  B2  1  0.500  0.935  0.616  1.0
  B  B3  1  0.500  0.065  0.384  1.0
  B  B4  1  0.500  0.616  0.935  1.0
  B  B5  1  0.500  0.384  0.065  1.0
  B  B6  1  0.500  0.620  0.620  1.0
  B  B7  1  0.500  0.380  0.380  1.0
  B  B8  1  0.500  0.093  0.907  1.0
  B  B9  1  0.500  0.907  0.093  1.0
  Mo  Mo10  1  0.000  0.817  0.817  1.0
  Mo  Mo11  1  0.000  0.183  0.183  1.0
[/CIF]
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