The material structure described by TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded in a body-centered cubic geometry to two equivalent H(2) and six equivalent H(1) atoms. V(1) is bonded in a body-centered cubic geometry to two equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Ti(1) and one V(1) atom to form HTi3V tetrahedra that share corners with six equivalent H(2)TiV3 tetrahedra, corners with ten equivalent H(1)Ti3V tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent V(1) atoms to form HTiV3 tetrahedra that share corners with six equivalent H(1)Ti3V tetrahedra, corners with ten equivalent H(2)TiV3 tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra. is represented by the CIF file [CIF]
data_TiVH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   5.267
_cell_angle_alpha   33.578
_cell_angle_beta   33.578
_cell_angle_gamma   33.578
_symmetry_Int_Tables_number   1
_cell_volume   39.823
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.621  0.621  0.621  1.0
  H  H3  1  0.128  0.128  0.128  1.0
  H  H4  1  0.872  0.872  0.872  1.0
  H  H5  1  0.379  0.379  0.379  1.0
[/CIF]
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The material structure described by TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded in a body-centered cubic geometry to two equivalent H(2) and six equivalent H(1) atoms. V(1) is bonded in a body-centered cubic geometry to two equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Ti(1) and one V(1) atom to form HTi3V tetrahedra that share corners with six equivalent H(2)TiV3 tetrahedra, corners with ten equivalent H(1)Ti3V tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent V(1) atoms to form HTiV3 tetrahedra that share corners with six equivalent H(1)Ti3V tetrahedra, corners with ten equivalent H(2)TiV3 tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra. is represented by the CIF file [CIF]
data_TiVH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   5.267
_cell_angle_alpha   33.578
_cell_angle_beta   33.578
_cell_angle_gamma   33.578
_symmetry_Int_Tables_number   1
_cell_volume   39.823
_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
  Ti  Ti0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.621  0.621  0.621  1.0
  H  H3  1  0.128  0.128  0.128  1.0
  H  H4  1  0.872  0.872  0.872  1.0
  H  H5  1  0.379  0.379  0.379  1.0
[/CIF]
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