The compound described by Ti3B4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to two equivalent B(2) and five equivalent B(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent B(1) and eight equivalent B(2) atoms to form a mixture of edge and face-sharing TiB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one B(2), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ti(2), five equivalent Ti(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Ti3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.035
_cell_length_b   3.260
_cell_length_c   7.215
_cell_angle_alpha   103.056
_cell_angle_beta   102.143
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   67.903
_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  0.685  0.185  0.371  1.0
  Ti  Ti1  1  0.315  0.815  0.629  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.868  0.368  0.736  1.0
  B  B4  1  0.132  0.632  0.264  1.0
  B  B5  1  0.436  0.436  0.871  1.0
  B  B6  1  0.564  0.564  0.129  1.0
[/CIF]
.
The compound described by Ti3B4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to two equivalent B(2) and five equivalent B(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent B(1) and eight equivalent B(2) atoms to form a mixture of edge and face-sharing TiB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), one B(2), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ti(2), five equivalent Ti(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Ti3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.035
_cell_length_b   3.260
_cell_length_c   7.215
_cell_angle_alpha   103.056
_cell_angle_beta   102.143
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   67.903
_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  0.685  0.185  0.371  1.0
  Ti  Ti1  1  0.315  0.815  0.629  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.868  0.368  0.736  1.0
  B  B4  1  0.132  0.632  0.264  1.0
  B  B5  1  0.436  0.436  0.871  1.0
  B  B6  1  0.564  0.564  0.129  1.0
[/CIF]
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