The material described by Ti3MoB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to four equivalent Mo(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. Mo(1) is bonded in a 13-coordinate geometry to two equivalent Ti(2), four equivalent Ti(3), one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Mo(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Mo(1), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), two equivalent Mo(1), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), two equivalent Mo(1), and two equivalent B(2) atoms. is represented by the CIF file [CIF]
data_Ti3B4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.050
_cell_length_b   4.541
_cell_length_c   6.028
_cell_angle_alpha   89.611
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.481
_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
  Ti  Ti0  1  0.500  0.875  0.176  1.0
  Ti  Ti1  1  0.000  0.379  0.328  1.0
  Ti  Ti2  1  0.000  0.118  0.821  1.0
  B  B3  1  0.500  0.102  0.529  1.0
  B  B4  1  0.500  0.399  0.029  1.0
  B  B5  1  0.000  0.901  0.469  1.0
  B  B6  1  0.000  0.603  0.968  1.0
  Mo  Mo7  1  0.500  0.623  0.679  1.0
[/CIF]
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The material described by Ti3MoB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to four equivalent Mo(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. Mo(1) is bonded in a 13-coordinate geometry to two equivalent Ti(2), four equivalent Ti(3), one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Mo(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), one Mo(1), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ti(3), two equivalent Ti(1), two equivalent Ti(2), two equivalent Mo(1), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), two equivalent Mo(1), and two equivalent B(2) atoms. is represented by the CIF file [CIF]
data_Ti3B4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.050
_cell_length_b   4.541
_cell_length_c   6.028
_cell_angle_alpha   89.611
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.481
_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
  Ti  Ti0  1  0.500  0.875  0.176  1.0
  Ti  Ti1  1  0.000  0.379  0.328  1.0
  Ti  Ti2  1  0.000  0.118  0.821  1.0
  B  B3  1  0.500  0.102  0.529  1.0
  B  B4  1  0.500  0.399  0.029  1.0
  B  B5  1  0.000  0.901  0.469  1.0
  B  B6  1  0.000  0.603  0.968  1.0
  Mo  Mo7  1  0.500  0.623  0.679  1.0
[/CIF]
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