The crystal structure described by Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent C(1) atoms to form ZrC6 octahedra that share corners with six equivalent Zr(2)H3C3 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Zr(2)H3C3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent H(1) atoms to form ZrH3C3 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Zr(2)H3C3 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with nine equivalent Zr(2)H3C3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(1)Zr6 octahedra, corners with three equivalent H(1)Zr6 octahedra, edges with three equivalent H(1)Zr6 octahedra, and edges with nine equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. H(1) is bonded to six equivalent Zr(2) atoms to form HZr6 octahedra that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent H(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3HC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   3.360
_cell_length_c   8.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   78.430
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.333  0.667  0.178  1.0
  Zr  Zr2  1  0.667  0.333  0.822  1.0
  H  H3  1  0.000  0.000  0.000  1.0
  C  C4  1  0.333  0.667  0.676  1.0
  C  C5  1  0.667  0.333  0.324  1.0
[/CIF]
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The crystal structure described by Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent C(1) atoms to form ZrC6 octahedra that share corners with six equivalent Zr(2)H3C3 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Zr(2)H3C3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent H(1) atoms to form ZrH3C3 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Zr(2)H3C3 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with nine equivalent Zr(2)H3C3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(1)Zr6 octahedra, corners with three equivalent H(1)Zr6 octahedra, edges with three equivalent H(1)Zr6 octahedra, and edges with nine equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. H(1) is bonded to six equivalent Zr(2) atoms to form HZr6 octahedra that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent H(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3HC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.360
_cell_length_b   3.360
_cell_length_c   8.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   78.430
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.333  0.667  0.178  1.0
  Zr  Zr2  1  0.667  0.333  0.822  1.0
  H  H3  1  0.000  0.000  0.000  1.0
  C  C4  1  0.333  0.667  0.676  1.0
  C  C5  1  0.667  0.333  0.324  1.0
[/CIF]
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