The material structure described by Mg3TiH8 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. H(1) is bonded to three equivalent Mg(1) and one Ti(1) atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra. is represented by the CIF card [CIF]
data_Mg3TiH8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.624
_cell_length_b   4.624
_cell_length_c   4.624
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.877
_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  0.500  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.243  0.243  0.757  1.0
  H  H5  1  0.243  0.757  0.243  1.0
  H  H6  1  0.757  0.243  0.243  1.0
  H  H7  1  0.757  0.757  0.757  1.0
  H  H8  1  0.757  0.757  0.243  1.0
  H  H9  1  0.757  0.243  0.757  1.0
  H  H10  1  0.243  0.757  0.757  1.0
  H  H11  1  0.243  0.243  0.243  1.0
[/CIF]
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The material structure described by Mg3TiH8 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. H(1) is bonded to three equivalent Mg(1) and one Ti(1) atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra. is represented by the CIF card [CIF]
data_Mg3TiH8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.624
_cell_length_b   4.624
_cell_length_c   4.624
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.877
_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  0.500  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.243  0.243  0.757  1.0
  H  H5  1  0.243  0.757  0.243  1.0
  H  H6  1  0.757  0.243  0.243  1.0
  H  H7  1  0.757  0.757  0.757  1.0
  H  H8  1  0.757  0.757  0.243  1.0
  H  H9  1  0.757  0.243  0.757  1.0
  H  H10  1  0.243  0.757  0.757  1.0
  H  H11  1  0.243  0.243  0.243  1.0
[/CIF]
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