The compound described by ZrTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent B(1) atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent Ti(1)B12 cuboctahedra, faces with two equivalent Ti(1)B12 cuboctahedra, and faces with six equivalent Zr(1)B12 cuboctahedra. Ti(1) is bonded to twelve equivalent B(1) atoms to form TiB12 cuboctahedra that share edges with twelve equivalent Zr(1)B12 cuboctahedra, faces with two equivalent Zr(1)B12 cuboctahedra, and faces with six equivalent Ti(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Ti(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_ZrTiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.097
_cell_length_b   3.097
_cell_length_c   6.795
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   56.442
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.667  0.333  0.766  1.0
  B  B3  1  0.667  0.333  0.234  1.0
  B  B4  1  0.333  0.667  0.766  1.0
  B  B5  1  0.333  0.667  0.234  1.0
[/CIF]
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The compound described by ZrTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent B(1) atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent Ti(1)B12 cuboctahedra, faces with two equivalent Ti(1)B12 cuboctahedra, and faces with six equivalent Zr(1)B12 cuboctahedra. Ti(1) is bonded to twelve equivalent B(1) atoms to form TiB12 cuboctahedra that share edges with twelve equivalent Zr(1)B12 cuboctahedra, faces with two equivalent Zr(1)B12 cuboctahedra, and faces with six equivalent Ti(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Ti(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_ZrTiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.097
_cell_length_b   3.097
_cell_length_c   6.795
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   56.442
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.667  0.333  0.766  1.0
  B  B3  1  0.667  0.333  0.234  1.0
  B  B4  1  0.333  0.667  0.766  1.0
  B  B5  1  0.333  0.667  0.234  1.0
[/CIF]
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