The structure described by Mg6TiB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10B2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, and faces with two equivalent Ti(1)Mg10B2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form TiMg10B2 cuboctahedra that share corners with six equivalent Ti(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, and faces with two equivalent Ti(1)Mg10B2 cuboctahedra. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Mg6TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   5.711
_cell_length_c   6.235
_cell_angle_alpha   117.259
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.929
_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
  B  B0  1  0.500  0.659  0.318  1.0
  Mg  Mg1  1  0.500  0.678  0.858  1.0
  Mg  Mg2  1  0.500  0.180  0.858  1.0
  Mg  Mg3  1  1.000  0.832  0.164  1.0
  Mg  Mg4  1  1.000  0.332  0.164  1.0
  Mg  Mg5  1  1.000  0.330  0.661  1.0
  Mg  Mg6  1  1.000  0.810  0.619  1.0
  Ti  Ti7  1  0.500  0.179  0.358  1.0
[/CIF]
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The structure described by Mg6TiB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10B2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, and faces with two equivalent Ti(1)Mg10B2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms to form TiMg10B2 cuboctahedra that share corners with six equivalent Ti(1)Mg10B2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, and faces with two equivalent Ti(1)Mg10B2 cuboctahedra. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Mg6TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   5.711
_cell_length_c   6.235
_cell_angle_alpha   117.259
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.929
_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
  B  B0  1  0.500  0.659  0.318  1.0
  Mg  Mg1  1  0.500  0.678  0.858  1.0
  Mg  Mg2  1  0.500  0.180  0.858  1.0
  Mg  Mg3  1  1.000  0.832  0.164  1.0
  Mg  Mg4  1  1.000  0.332  0.164  1.0
  Mg  Mg5  1  1.000  0.330  0.661  1.0
  Mg  Mg6  1  1.000  0.810  0.619  1.0
  Ti  Ti7  1  0.500  0.179  0.358  1.0
[/CIF]
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