The structure described by Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing ZrC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF file [CIF]
data_Zr2CS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   3.427
_cell_length_c   12.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.015
_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  0.333  0.667  0.400  1.0
  Zr  Zr1  1  0.667  0.333  0.900  1.0
  Zr  Zr2  1  0.667  0.333  0.600  1.0
  Zr  Zr3  1  0.333  0.667  0.100  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  C  C5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.667  0.333  0.250  1.0
  S  S7  1  0.333  0.667  0.750  1.0
[/CIF]
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The structure described by Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing ZrC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF file [CIF]
data_Zr2CS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   3.427
_cell_length_c   12.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.015
_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  0.333  0.667  0.400  1.0
  Zr  Zr1  1  0.667  0.333  0.900  1.0
  Zr  Zr2  1  0.667  0.333  0.600  1.0
  Zr  Zr3  1  0.333  0.667  0.100  1.0
  C  C4  1  0.000  0.000  0.500  1.0
  C  C5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.667  0.333  0.250  1.0
  S  S7  1  0.333  0.667  0.750  1.0
[/CIF]
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