The compound described by TaVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ta(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 Ta(1) and one V(1) atom to form HTa3V tetrahedra that share corners with six equivalent H(2)TaV3 tetrahedra, corners with ten equivalent H(1)Ta3V tetrahedra, edges with three equivalent H(1)Ta3V tetrahedra, and edges with three equivalent H(2)TaV3 tetrahedra. In the second H site, H(2) is bonded to one Ta(1) and three equivalent V(1) atoms to form HTaV3 tetrahedra that share corners with six equivalent H(1)Ta3V tetrahedra, corners with ten equivalent H(2)TaV3 tetrahedra, edges with three equivalent H(1)Ta3V tetrahedra, and edges with three equivalent H(2)TaV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaVH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.380
_cell_length_c   5.380
_cell_angle_alpha   33.568
_cell_angle_beta   33.568
_cell_angle_gamma   33.568
_symmetry_Int_Tables_number   1
_cell_volume   42.416
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.620  0.620  0.620  1.0
  H  H3  1  0.129  0.129  0.129  1.0
  H  H4  1  0.871  0.871  0.871  1.0
  H  H5  1  0.380  0.380  0.380  1.0
[/CIF]
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The compound described by TaVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ta(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 Ta(1) and one V(1) atom to form HTa3V tetrahedra that share corners with six equivalent H(2)TaV3 tetrahedra, corners with ten equivalent H(1)Ta3V tetrahedra, edges with three equivalent H(1)Ta3V tetrahedra, and edges with three equivalent H(2)TaV3 tetrahedra. In the second H site, H(2) is bonded to one Ta(1) and three equivalent V(1) atoms to form HTaV3 tetrahedra that share corners with six equivalent H(1)Ta3V tetrahedra, corners with ten equivalent H(2)TaV3 tetrahedra, edges with three equivalent H(1)Ta3V tetrahedra, and edges with three equivalent H(2)TaV3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaVH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.380
_cell_length_c   5.380
_cell_angle_alpha   33.568
_cell_angle_beta   33.568
_cell_angle_gamma   33.568
_symmetry_Int_Tables_number   1
_cell_volume   42.416
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.620  0.620  0.620  1.0
  H  H3  1  0.129  0.129  0.129  1.0
  H  H4  1  0.871  0.871  0.871  1.0
  H  H5  1  0.380  0.380  0.380  1.0
[/CIF]
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