The material structure described by V5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent V(1) and six equivalent Si(1) atoms. In the second V site, V(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent V(2) atoms to form face-sharing BV6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent V(1) and five equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.854
_cell_length_b   7.210
_cell_length_c   7.209
_cell_angle_alpha   120.007
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.469
_cell_formula_units_Z   2
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  0.500  0.333  0.667  1.0
  V  V1  1  0.500  0.667  0.333  1.0
  V  V2  1  0.000  0.667  0.333  1.0
  V  V3  1  0.000  0.333  0.667  1.0
  V  V4  1  0.750  0.247  0.000  1.0
  V  V5  1  0.750  0.753  0.753  1.0
  V  V6  1  0.750  0.000  0.247  1.0
  V  V7  1  0.250  0.753  0.000  1.0
  V  V8  1  0.250  0.247  0.247  1.0
  V  V9  1  0.250  1.000  0.753  1.0
  Si  Si10  1  0.750  0.598  0.000  1.0
  Si  Si11  1  0.750  0.402  0.402  1.0
  Si  Si12  1  0.750  1.000  0.598  1.0
  Si  Si13  1  0.250  0.402  0.000  1.0
  Si  Si14  1  0.250  0.598  0.598  1.0
  Si  Si15  1  0.250  0.000  0.402  1.0
  B  B16  1  0.500  0.000  0.000  1.0
  B  B17  1  1.000  1.000  0.000  1.0
[/CIF]
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The material structure described by V5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent V(1) and six equivalent Si(1) atoms. In the second V site, V(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent V(2) atoms to form face-sharing BV6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent V(1) and five equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.854
_cell_length_b   7.210
_cell_length_c   7.209
_cell_angle_alpha   120.007
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.469
_cell_formula_units_Z   2
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  0.500  0.333  0.667  1.0
  V  V1  1  0.500  0.667  0.333  1.0
  V  V2  1  0.000  0.667  0.333  1.0
  V  V3  1  0.000  0.333  0.667  1.0
  V  V4  1  0.750  0.247  0.000  1.0
  V  V5  1  0.750  0.753  0.753  1.0
  V  V6  1  0.750  0.000  0.247  1.0
  V  V7  1  0.250  0.753  0.000  1.0
  V  V8  1  0.250  0.247  0.247  1.0
  V  V9  1  0.250  1.000  0.753  1.0
  Si  Si10  1  0.750  0.598  0.000  1.0
  Si  Si11  1  0.750  0.402  0.402  1.0
  Si  Si12  1  0.750  1.000  0.598  1.0
  Si  Si13  1  0.250  0.402  0.000  1.0
  Si  Si14  1  0.250  0.598  0.598  1.0
  Si  Si15  1  0.250  0.000  0.402  1.0
  B  B16  1  0.500  0.000  0.000  1.0
  B  B17  1  1.000  1.000  0.000  1.0
[/CIF]
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