The material structure described by ThMoB4 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent Mo(1), two equivalent B(1), four equivalent B(2), and eight equivalent B(3) atoms. Mo(1) is bonded in a 15-coordinate geometry to four equivalent Th(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 two equivalent Th(1), four equivalent Mo(1), one B(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.789
_cell_length_b   6.100
_cell_length_c   6.100
_cell_angle_alpha   104.195
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.687
_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
  Th  Th0  1  0.000  0.698  0.302  1.0
  Th  Th1  1  0.000  0.302  0.698  1.0
  B  B2  1  0.500  0.910  0.090  1.0
  B  B3  1  0.500  0.090  0.910  1.0
  B  B4  1  0.500  0.629  0.629  1.0
  B  B5  1  0.500  0.371  0.371  1.0
  B  B6  1  0.500  0.377  0.065  1.0
  B  B7  1  0.500  0.623  0.935  1.0
  B  B8  1  0.500  0.065  0.377  1.0
  B  B9  1  0.500  0.935  0.623  1.0
  Mo  Mo10  1  0.000  0.829  0.829  1.0
  Mo  Mo11  1  0.000  0.171  0.171  1.0
[/CIF]
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The material structure described by ThMoB4 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent Mo(1), two equivalent B(1), four equivalent B(2), and eight equivalent B(3) atoms. Mo(1) is bonded in a 15-coordinate geometry to four equivalent Th(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 two equivalent Th(1), four equivalent Mo(1), one B(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.789
_cell_length_b   6.100
_cell_length_c   6.100
_cell_angle_alpha   104.195
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.687
_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
  Th  Th0  1  0.000  0.698  0.302  1.0
  Th  Th1  1  0.000  0.302  0.698  1.0
  B  B2  1  0.500  0.910  0.090  1.0
  B  B3  1  0.500  0.090  0.910  1.0
  B  B4  1  0.500  0.629  0.629  1.0
  B  B5  1  0.500  0.371  0.371  1.0
  B  B6  1  0.500  0.377  0.065  1.0
  B  B7  1  0.500  0.623  0.935  1.0
  B  B8  1  0.500  0.065  0.377  1.0
  B  B9  1  0.500  0.935  0.623  1.0
  Mo  Mo10  1  0.000  0.829  0.829  1.0
  Mo  Mo11  1  0.000  0.171  0.171  1.0
[/CIF]
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