The crystal structure described by Zr4MoC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to six equivalent C(3) atoms to form MoC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent C sites. In the first C site, 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(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr6 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr6 octahedra, and edges with six equivalent C(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to six equivalent Zr(2) atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Mo(1) atoms to form CZr3Mo3 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with nine equivalent C(3)Zr3Mo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Zr4MoC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.517
_cell_length_b   13.517
_cell_length_c   13.517
_cell_angle_alpha   13.979
_cell_angle_beta   13.979
_cell_angle_gamma   13.979
_symmetry_Int_Tables_number   1
_cell_volume   125.434
_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  0.103  0.103  0.103  1.0
  Zr  Zr1  1  0.701  0.701  0.701  1.0
  Zr  Zr2  1  0.299  0.299  0.299  1.0
  Zr  Zr3  1  0.897  0.897  0.897  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.598  0.598  0.598  1.0
  C  C6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.402  0.402  0.402  1.0
  C  C8  1  0.196  0.196  0.196  1.0
  C  C9  1  0.804  0.804  0.804  1.0
[/CIF]
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The crystal structure described by Zr4MoC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedra are not tilted. Mo(1) is bonded to six equivalent C(3) atoms to form MoC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent C sites. In the first C site, 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(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr6 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr6 octahedra, and edges with six equivalent C(1)Zr6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to six equivalent Zr(2) atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Mo(1) atoms to form CZr3Mo3 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with nine equivalent C(3)Zr3Mo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Zr4MoC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.517
_cell_length_b   13.517
_cell_length_c   13.517
_cell_angle_alpha   13.979
_cell_angle_beta   13.979
_cell_angle_gamma   13.979
_symmetry_Int_Tables_number   1
_cell_volume   125.434
_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  0.103  0.103  0.103  1.0
  Zr  Zr1  1  0.701  0.701  0.701  1.0
  Zr  Zr2  1  0.299  0.299  0.299  1.0
  Zr  Zr3  1  0.897  0.897  0.897  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  C  C5  1  0.598  0.598  0.598  1.0
  C  C6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.402  0.402  0.402  1.0
  C  C8  1  0.196  0.196  0.196  1.0
  C  C9  1  0.804  0.804  0.804  1.0
[/CIF]
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