The structure described by Zr2CH crystallizes in the trigonal P3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent C(1) and one H(1) atom. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent H(1) atoms to form edge-sharing ZrH3C3 octahedra. C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with six equivalent H(1)Zr4 tetrahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with three equivalent H(1)Zr4 tetrahedra. H(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form HZr4 tetrahedra that share corners with six equivalent C(1)Zr6 octahedra, corners with six equivalent H(1)Zr4 tetrahedra, and edges with three equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 11-57°. is represented by the CIF file [CIF]
data_Zr2HC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.342
_cell_length_b   3.342
_cell_length_c   5.465
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   52.859
_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  0.766  1.0
  Zr  Zr1  1  0.333  0.667  0.235  1.0
  H  H2  1  0.000  0.000  0.388  1.0
  C  C3  1  0.667  0.333  0.996  1.0
[/CIF]
.
The structure described by Zr2CH crystallizes in the trigonal P3m1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent C(1) and one H(1) atom. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent H(1) atoms to form edge-sharing ZrH3C3 octahedra. C(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with six equivalent H(1)Zr4 tetrahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with three equivalent H(1)Zr4 tetrahedra. H(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form HZr4 tetrahedra that share corners with six equivalent C(1)Zr6 octahedra, corners with six equivalent H(1)Zr4 tetrahedra, and edges with three equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 11-57°. is represented by the CIF file [CIF]
data_Zr2HC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.342
_cell_length_b   3.342
_cell_length_c   5.465
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   52.859
_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  0.766  1.0
  Zr  Zr1  1  0.333  0.667  0.235  1.0
  H  H2  1  0.000  0.000  0.388  1.0
  C  C3  1  0.667  0.333  0.996  1.0
[/CIF]
.