The crystal structure described by MgTi7H16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Mg(1) and three equivalent Ti(2) atoms to form HMgTi3 tetrahedra that share corners with six equivalent H(2)Ti4 tetrahedra, corners with ten equivalent H(1)MgTi3 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form HTi4 tetrahedra that share corners with six equivalent H(1)MgTi3 tetrahedra, corners with ten equivalent H(2)Ti4 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra. is represented by the CIF file [CIF]
data_MgTi7H16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.284
_cell_length_b   6.284
_cell_length_c   6.284
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   175.502
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.000  0.500  0.000  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  H  H8  1  0.872  0.872  0.384  1.0
  H  H9  1  0.872  0.384  0.872  1.0
  H  H10  1  0.384  0.872  0.872  1.0
  H  H11  1  0.872  0.872  0.872  1.0
  H  H12  1  0.128  0.128  0.616  1.0
  H  H13  1  0.128  0.616  0.128  1.0
  H  H14  1  0.616  0.128  0.128  1.0
  H  H15  1  0.128  0.128  0.128  1.0
  H  H16  1  0.625  0.625  0.126  1.0
  H  H17  1  0.625  0.126  0.625  1.0
  H  H18  1  0.126  0.625  0.625  1.0
  H  H19  1  0.625  0.625  0.625  1.0
  H  H20  1  0.375  0.375  0.874  1.0
  H  H21  1  0.375  0.874  0.375  1.0
  H  H22  1  0.874  0.375  0.375  1.0
  H  H23  1  0.375  0.375  0.375  1.0
[/CIF]
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The crystal structure described by MgTi7H16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Mg(1) and three equivalent Ti(2) atoms to form HMgTi3 tetrahedra that share corners with six equivalent H(2)Ti4 tetrahedra, corners with ten equivalent H(1)MgTi3 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form HTi4 tetrahedra that share corners with six equivalent H(1)MgTi3 tetrahedra, corners with ten equivalent H(2)Ti4 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra. is represented by the CIF file [CIF]
data_MgTi7H16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.284
_cell_length_b   6.284
_cell_length_c   6.284
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   175.502
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.000  0.500  0.000  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  H  H8  1  0.872  0.872  0.384  1.0
  H  H9  1  0.872  0.384  0.872  1.0
  H  H10  1  0.384  0.872  0.872  1.0
  H  H11  1  0.872  0.872  0.872  1.0
  H  H12  1  0.128  0.128  0.616  1.0
  H  H13  1  0.128  0.616  0.128  1.0
  H  H14  1  0.616  0.128  0.128  1.0
  H  H15  1  0.128  0.128  0.128  1.0
  H  H16  1  0.625  0.625  0.126  1.0
  H  H17  1  0.625  0.126  0.625  1.0
  H  H18  1  0.126  0.625  0.625  1.0
  H  H19  1  0.625  0.625  0.625  1.0
  H  H20  1  0.375  0.375  0.874  1.0
  H  H21  1  0.375  0.874  0.375  1.0
  H  H22  1  0.874  0.375  0.375  1.0
  H  H23  1  0.375  0.375  0.375  1.0
[/CIF]
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