The material structure described by V4C3H is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form VC6 octahedra that share corners with three equivalent V(1)C6 octahedra, corners with three equivalent V(2)H3C3 octahedra, edges with three equivalent V(2)H3C3 octahedra, and edges with nine equivalent V(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second V site, V(2) is bonded to three equivalent C(1) and three equivalent H(1) atoms to form VH3C3 octahedra that share corners with three equivalent V(1)C6 octahedra, corners with three equivalent V(2)H3C3 octahedra, edges with three equivalent V(1)C6 octahedra, and edges with nine equivalent V(2)H3C3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent V(1) and three equivalent V(2) atoms to form CV6 octahedra that share corners with three equivalent C(2)V6 octahedra, corners with three equivalent H(1)V6 octahedra, edges with three equivalent C(2)V6 octahedra, edges with three equivalent H(1)V6 octahedra, and edges with six equivalent C(1)V6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second C site, C(2) is bonded to six equivalent V(1) atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. H(1) is bonded to six equivalent V(2) atoms to form HV6 octahedra that share corners with six equivalent C(1)V6 octahedra, edges with six equivalent C(1)V6 octahedra, and edges with six equivalent H(1)V6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_V4HC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.631
_cell_length_b   9.631
_cell_length_c   9.631
_cell_angle_alpha   17.474
_cell_angle_beta   17.474
_cell_angle_gamma   17.474
_symmetry_Int_Tables_number   1
_cell_volume   70.284
_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
  V  V0  1  0.877  0.877  0.877  1.0
  V  V1  1  0.123  0.123  0.123  1.0
  V  V2  1  0.376  0.376  0.376  1.0
  V  V3  1  0.624  0.624  0.624  1.0
  H  H4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.253  0.253  0.253  1.0
  C  C6  1  0.500  0.500  0.500  1.0
  C  C7  1  0.747  0.747  0.747  1.0
[/CIF]
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The material structure described by V4C3H is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form VC6 octahedra that share corners with three equivalent V(1)C6 octahedra, corners with three equivalent V(2)H3C3 octahedra, edges with three equivalent V(2)H3C3 octahedra, and edges with nine equivalent V(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second V site, V(2) is bonded to three equivalent C(1) and three equivalent H(1) atoms to form VH3C3 octahedra that share corners with three equivalent V(1)C6 octahedra, corners with three equivalent V(2)H3C3 octahedra, edges with three equivalent V(1)C6 octahedra, and edges with nine equivalent V(2)H3C3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent V(1) and three equivalent V(2) atoms to form CV6 octahedra that share corners with three equivalent C(2)V6 octahedra, corners with three equivalent H(1)V6 octahedra, edges with three equivalent C(2)V6 octahedra, edges with three equivalent H(1)V6 octahedra, and edges with six equivalent C(1)V6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second C site, C(2) is bonded to six equivalent V(1) atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. H(1) is bonded to six equivalent V(2) atoms to form HV6 octahedra that share corners with six equivalent C(1)V6 octahedra, edges with six equivalent C(1)V6 octahedra, and edges with six equivalent H(1)V6 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_V4HC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.631
_cell_length_b   9.631
_cell_length_c   9.631
_cell_angle_alpha   17.474
_cell_angle_beta   17.474
_cell_angle_gamma   17.474
_symmetry_Int_Tables_number   1
_cell_volume   70.284
_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
  V  V0  1  0.877  0.877  0.877  1.0
  V  V1  1  0.123  0.123  0.123  1.0
  V  V2  1  0.376  0.376  0.376  1.0
  V  V3  1  0.624  0.624  0.624  1.0
  H  H4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.253  0.253  0.253  1.0
  C  C6  1  0.500  0.500  0.500  1.0
  C  C7  1  0.747  0.747  0.747  1.0
[/CIF]
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