The material structure described by TiTa3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ti(1) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third Ta site, Ta(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) 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 Ta(1), four equivalent Ta(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), one Ta(1), four equivalent Ta(3), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Ta(2), two equivalent Ta(3), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ta(3), two equivalent Ta(2), four equivalent Ta(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ta3TiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.124
_cell_length_b   3.270
_cell_length_c   8.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.568
_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
  Ta  Ta0  1  0.000  0.500  0.645  1.0
  Ta  Ta1  1  0.500  0.500  0.351  1.0
  Ta  Ta2  1  0.500  0.000  0.857  1.0
  Ti  Ti3  1  0.000  0.000  0.145  1.0
  B  B4  1  0.000  0.000  0.438  1.0
  B  B5  1  0.000  0.500  0.945  1.0
  B  B6  1  0.500  0.500  0.061  1.0
  B  B7  1  0.500  0.000  0.558  1.0
[/CIF]
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The material structure described by TiTa3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ti(1) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third Ta site, Ta(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) 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 Ta(1), four equivalent Ta(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), one Ta(1), four equivalent Ta(3), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Ta(2), two equivalent Ta(3), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ta(3), two equivalent Ta(2), four equivalent Ta(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ta3TiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.124
_cell_length_b   3.270
_cell_length_c   8.669
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.568
_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
  Ta  Ta0  1  0.000  0.500  0.645  1.0
  Ta  Ta1  1  0.500  0.500  0.351  1.0
  Ta  Ta2  1  0.500  0.000  0.857  1.0
  Ti  Ti3  1  0.000  0.000  0.145  1.0
  B  B4  1  0.000  0.000  0.438  1.0
  B  B5  1  0.000  0.500  0.945  1.0
  B  B6  1  0.500  0.500  0.061  1.0
  B  B7  1  0.500  0.000  0.558  1.0
[/CIF]
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