The material structure described by Zr9V4S crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent V(2), and one S(1) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one S(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Zr(1) and six equivalent V(2) atoms to form VZr6V6 cuboctahedra that share faces with two equivalent V(1)Zr6V6 cuboctahedra and faces with six equivalent V(2)Zr8V4 cuboctahedra. In the second V site, V(2) is bonded to two equivalent Zr(2), six equivalent Zr(1), two equivalent V(1), and two equivalent V(2) atoms to form VZr8V4 cuboctahedra that share corners with four equivalent V(2)Zr8V4 cuboctahedra, faces with two equivalent V(1)Zr6V6 cuboctahedra, and faces with six equivalent V(2)Zr8V4 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to three equivalent Zr(2) and six equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr9V4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.656
_cell_length_b   8.656
_cell_length_c   8.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   554.081
_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
  Zr  Zr0  1  0.196  0.391  0.949  1.0
  Zr  Zr1  1  0.196  0.804  0.949  1.0
  Zr  Zr2  1  0.458  0.916  0.250  1.0
  Zr  Zr3  1  0.542  0.458  0.750  1.0
  Zr  Zr4  1  0.916  0.458  0.750  1.0
  Zr  Zr5  1  0.084  0.542  0.250  1.0
  Zr  Zr6  1  0.458  0.542  0.250  1.0
  Zr  Zr7  1  0.542  0.084  0.750  1.0
  Zr  Zr8  1  0.609  0.804  0.949  1.0
  Zr  Zr9  1  0.391  0.196  0.449  1.0
  Zr  Zr10  1  0.804  0.609  0.051  1.0
  Zr  Zr11  1  0.804  0.196  0.449  1.0
  Zr  Zr12  1  0.804  0.609  0.449  1.0
  Zr  Zr13  1  0.196  0.804  0.551  1.0
  Zr  Zr14  1  0.609  0.804  0.551  1.0
  Zr  Zr15  1  0.391  0.196  0.051  1.0
  Zr  Zr16  1  0.804  0.196  0.051  1.0
  Zr  Zr17  1  0.196  0.391  0.551  1.0
  V  V18  1  0.000  0.000  0.500  1.0
  V  V19  1  0.000  0.000  0.000  1.0
  V  V20  1  0.896  0.792  0.750  1.0
  V  V21  1  0.104  0.896  0.250  1.0
  V  V22  1  0.792  0.896  0.250  1.0
  V  V23  1  0.208  0.104  0.750  1.0
  V  V24  1  0.896  0.104  0.750  1.0
  V  V25  1  0.104  0.208  0.250  1.0
  S  S26  1  0.667  0.333  0.250  1.0
  S  S27  1  0.333  0.667  0.750  1.0
[/CIF]
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The material structure described by Zr9V4S crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one V(1), three equivalent V(2), and one S(1) atom. In the second Zr site, Zr(2) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one S(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to six equivalent Zr(1) and six equivalent V(2) atoms to form VZr6V6 cuboctahedra that share faces with two equivalent V(1)Zr6V6 cuboctahedra and faces with six equivalent V(2)Zr8V4 cuboctahedra. In the second V site, V(2) is bonded to two equivalent Zr(2), six equivalent Zr(1), two equivalent V(1), and two equivalent V(2) atoms to form VZr8V4 cuboctahedra that share corners with four equivalent V(2)Zr8V4 cuboctahedra, faces with two equivalent V(1)Zr6V6 cuboctahedra, and faces with six equivalent V(2)Zr8V4 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to three equivalent Zr(2) and six equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr9V4S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.656
_cell_length_b   8.656
_cell_length_c   8.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   554.081
_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
  Zr  Zr0  1  0.196  0.391  0.949  1.0
  Zr  Zr1  1  0.196  0.804  0.949  1.0
  Zr  Zr2  1  0.458  0.916  0.250  1.0
  Zr  Zr3  1  0.542  0.458  0.750  1.0
  Zr  Zr4  1  0.916  0.458  0.750  1.0
  Zr  Zr5  1  0.084  0.542  0.250  1.0
  Zr  Zr6  1  0.458  0.542  0.250  1.0
  Zr  Zr7  1  0.542  0.084  0.750  1.0
  Zr  Zr8  1  0.609  0.804  0.949  1.0
  Zr  Zr9  1  0.391  0.196  0.449  1.0
  Zr  Zr10  1  0.804  0.609  0.051  1.0
  Zr  Zr11  1  0.804  0.196  0.449  1.0
  Zr  Zr12  1  0.804  0.609  0.449  1.0
  Zr  Zr13  1  0.196  0.804  0.551  1.0
  Zr  Zr14  1  0.609  0.804  0.551  1.0
  Zr  Zr15  1  0.391  0.196  0.051  1.0
  Zr  Zr16  1  0.804  0.196  0.051  1.0
  Zr  Zr17  1  0.196  0.391  0.551  1.0
  V  V18  1  0.000  0.000  0.500  1.0
  V  V19  1  0.000  0.000  0.000  1.0
  V  V20  1  0.896  0.792  0.750  1.0
  V  V21  1  0.104  0.896  0.250  1.0
  V  V22  1  0.792  0.896  0.250  1.0
  V  V23  1  0.208  0.104  0.750  1.0
  V  V24  1  0.896  0.104  0.750  1.0
  V  V25  1  0.104  0.208  0.250  1.0
  S  S26  1  0.667  0.333  0.250  1.0
  S  S27  1  0.333  0.667  0.750  1.0
[/CIF]
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