The crystal structure described by Ti3Mo3B4 is Tungsten boride-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Ti site, Ti(2) is bonded in a distorted hexagonal planar geometry to two equivalent B(2) and four equivalent B(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), two equivalent B(1), and four equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Ti(1), two equivalent B(1), two equivalent B(2), and two 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 Ti(1), two equivalent Mo(1), four equivalent Mo(2), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), four equivalent Mo(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Mo(1), two equivalent Mo(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Ti3B4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   6.004
_cell_length_c   3.168
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.504
_symmetry_Int_Tables_number   1
_cell_volume   114.212
_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  0.001  0.000  1.0
  Ti  Ti1  1  0.999  0.500  0.000  1.0
  Ti  Ti2  1  0.825  0.175  0.500  1.0
  B  B3  1  0.392  0.608  0.000  1.0
  B  B4  1  0.608  0.392  0.000  1.0
  B  B5  1  0.108  0.108  0.000  1.0
  B  B6  1  0.892  0.892  0.000  1.0
  Mo  Mo7  1  0.179  0.821  0.500  1.0
  Mo  Mo8  1  0.676  0.678  0.500  1.0
  Mo  Mo9  1  0.322  0.324  0.500  1.0
[/CIF]
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The crystal structure described by Ti3Mo3B4 is Tungsten boride-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Ti site, Ti(2) is bonded in a distorted hexagonal planar geometry to two equivalent B(2) and four equivalent B(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), two equivalent B(1), and four equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Ti(1), two equivalent B(1), two equivalent B(2), and two 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 Ti(1), two equivalent Mo(1), four equivalent Mo(2), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), four equivalent Mo(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent Mo(1), two equivalent Mo(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Ti3B4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   6.004
_cell_length_c   3.168
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.504
_symmetry_Int_Tables_number   1
_cell_volume   114.212
_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  0.001  0.000  1.0
  Ti  Ti1  1  0.999  0.500  0.000  1.0
  Ti  Ti2  1  0.825  0.175  0.500  1.0
  B  B3  1  0.392  0.608  0.000  1.0
  B  B4  1  0.608  0.392  0.000  1.0
  B  B5  1  0.108  0.108  0.000  1.0
  B  B6  1  0.892  0.892  0.000  1.0
  Mo  Mo7  1  0.179  0.821  0.500  1.0
  Mo  Mo8  1  0.676  0.678  0.500  1.0
  Mo  Mo9  1  0.322  0.324  0.500  1.0
[/CIF]
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