The compound described by Mg(TiH3)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to twelve equivalent H(1) atoms to form MgH12 cuboctahedra that share corners with twelve equivalent Mg(1)H12 cuboctahedra, faces with six equivalent Ti(2)H12 cuboctahedra, and faces with four equivalent Ti(1)H6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent H(1) atoms to form TiH6 octahedra that share faces with four equivalent Mg(1)H12 cuboctahedra and faces with four equivalent Ti(2)H12 cuboctahedra. In the second Ti site, Ti(2) is bonded to twelve equivalent H(1) atoms to form TiH12 cuboctahedra that share corners with twelve equivalent Ti(2)H12 cuboctahedra, faces with six equivalent Mg(1)H12 cuboctahedra, and faces with four equivalent Ti(1)H6 octahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiH3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.691
_cell_length_b   4.691
_cell_length_c   4.691
_cell_angle_alpha   90.000
_cell_angle_beta   60.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   72.992
_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
  Mg  Mg0  1  0.500  0.250  0.250  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.750  0.750  1.0
  H  H3  1  0.544  0.272  0.728  1.0
  H  H4  1  0.000  0.728  0.728  1.0
  H  H5  1  0.000  0.272  0.728  1.0
  H  H6  1  0.456  0.728  0.272  1.0
  H  H7  1  0.000  0.272  0.272  1.0
  H  H8  1  0.000  0.728  0.272  1.0
[/CIF]
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The compound described by Mg(TiH3)2 crystallizes in the cubic F-43m space group. Mg(1) is bonded to twelve equivalent H(1) atoms to form MgH12 cuboctahedra that share corners with twelve equivalent Mg(1)H12 cuboctahedra, faces with six equivalent Ti(2)H12 cuboctahedra, and faces with four equivalent Ti(1)H6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent H(1) atoms to form TiH6 octahedra that share faces with four equivalent Mg(1)H12 cuboctahedra and faces with four equivalent Ti(2)H12 cuboctahedra. In the second Ti site, Ti(2) is bonded to twelve equivalent H(1) atoms to form TiH12 cuboctahedra that share corners with twelve equivalent Ti(2)H12 cuboctahedra, faces with six equivalent Mg(1)H12 cuboctahedra, and faces with four equivalent Ti(1)H6 octahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiH3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.691
_cell_length_b   4.691
_cell_length_c   4.691
_cell_angle_alpha   90.000
_cell_angle_beta   60.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   72.992
_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
  Mg  Mg0  1  0.500  0.250  0.250  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.750  0.750  1.0
  H  H3  1  0.544  0.272  0.728  1.0
  H  H4  1  0.000  0.728  0.728  1.0
  H  H5  1  0.000  0.272  0.728  1.0
  H  H6  1  0.456  0.728  0.272  1.0
  H  H7  1  0.000  0.272  0.272  1.0
  H  H8  1  0.000  0.728  0.272  1.0
[/CIF]
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