The crystal structure described by Mg7TiH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Mg(2) and one Ti(1) atom to form HMg3Ti tetrahedra that share corners with six equivalent H(2)Mg4 tetrahedra, corners with ten equivalent H(1)Mg3Ti tetrahedra, edges with three equivalent H(1)Mg3Ti tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra. In the second H site, H(2) is bonded to one Mg(1) and three equivalent Mg(2) atoms to form HMg4 tetrahedra that share corners with six equivalent H(1)Mg3Ti tetrahedra, corners with ten equivalent H(2)Mg4 tetrahedra, edges with three equivalent H(1)Mg3Ti tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra. is represented by the CIF file [CIF]
data_Mg7TiH16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.659
_cell_length_b   6.659
_cell_length_c   6.659
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   208.819
_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  0.500  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.000  1.0
  Mg  Mg5  1  0.000  0.500  0.000  1.0
  Mg  Mg6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  H  H8  1  0.881  0.881  0.358  1.0
  H  H9  1  0.881  0.358  0.881  1.0
  H  H10  1  0.358  0.881  0.881  1.0
  H  H11  1  0.881  0.881  0.881  1.0
  H  H12  1  0.119  0.119  0.642  1.0
  H  H13  1  0.119  0.642  0.119  1.0
  H  H14  1  0.642  0.119  0.119  1.0
  H  H15  1  0.119  0.119  0.119  1.0
  H  H16  1  0.628  0.628  0.117  1.0
  H  H17  1  0.628  0.117  0.628  1.0
  H  H18  1  0.117  0.628  0.628  1.0
  H  H19  1  0.628  0.628  0.628  1.0
  H  H20  1  0.372  0.372  0.883  1.0
  H  H21  1  0.372  0.883  0.372  1.0
  H  H22  1  0.883  0.372  0.372  1.0
  H  H23  1  0.372  0.372  0.372  1.0
[/CIF]
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The crystal structure described by Mg7TiH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Mg(2) and one Ti(1) atom to form HMg3Ti tetrahedra that share corners with six equivalent H(2)Mg4 tetrahedra, corners with ten equivalent H(1)Mg3Ti tetrahedra, edges with three equivalent H(1)Mg3Ti tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra. In the second H site, H(2) is bonded to one Mg(1) and three equivalent Mg(2) atoms to form HMg4 tetrahedra that share corners with six equivalent H(1)Mg3Ti tetrahedra, corners with ten equivalent H(2)Mg4 tetrahedra, edges with three equivalent H(1)Mg3Ti tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra. is represented by the CIF file [CIF]
data_Mg7TiH16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.659
_cell_length_b   6.659
_cell_length_c   6.659
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   208.819
_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  0.500  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.000  1.0
  Mg  Mg5  1  0.000  0.500  0.000  1.0
  Mg  Mg6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  H  H8  1  0.881  0.881  0.358  1.0
  H  H9  1  0.881  0.358  0.881  1.0
  H  H10  1  0.358  0.881  0.881  1.0
  H  H11  1  0.881  0.881  0.881  1.0
  H  H12  1  0.119  0.119  0.642  1.0
  H  H13  1  0.119  0.642  0.119  1.0
  H  H14  1  0.642  0.119  0.119  1.0
  H  H15  1  0.119  0.119  0.119  1.0
  H  H16  1  0.628  0.628  0.117  1.0
  H  H17  1  0.628  0.117  0.628  1.0
  H  H18  1  0.117  0.628  0.628  1.0
  H  H19  1  0.628  0.628  0.628  1.0
  H  H20  1  0.372  0.372  0.883  1.0
  H  H21  1  0.372  0.883  0.372  1.0
  H  H22  1  0.883  0.372  0.372  1.0
  H  H23  1  0.372  0.372  0.372  1.0
[/CIF]
.