The material described by Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m 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(2) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Zr(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Nb(1) is bonded to three equivalent C(2) and three equivalent C(4) atoms to form NbC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Mo(1) is bonded to three equivalent C(3) and three equivalent C(4) atoms to form MoC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four 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)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 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 three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(2)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third C site, C(3) is bonded to three equivalent Zr(2) and three equivalent Mo(1) atoms to form CZr3Mo3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(3)Zr3Mo3 octahedra. The corner-sharing octahedra are not tilted. In the fourth C site, C(4) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 octahedra, and edges with six equivalent C(4)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2NbMoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.673
_cell_length_b   10.673
_cell_length_c   10.673
_cell_angle_alpha   17.478
_cell_angle_beta   17.478
_cell_angle_gamma   17.478
_symmetry_Int_Tables_number   1
_cell_volume   95.708
_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  0.874  0.874  0.874  1.0
  Zr  Zr1  1  0.628  0.628  0.628  1.0
  Nb  Nb2  1  0.121  0.121  0.121  1.0
  Mo  Mo3  1  0.377  0.377  0.377  1.0
  C  C4  1  0.251  0.251  0.251  1.0
  C  C5  1  0.496  0.496  0.496  1.0
  C  C6  1  0.005  0.005  0.005  1.0
  C  C7  1  0.748  0.748  0.748  1.0
[/CIF]
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The material described by Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m 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(2) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zr site, Zr(2) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Zr(2)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Nb(1) is bonded to three equivalent C(2) and three equivalent C(4) atoms to form NbC6 octahedra that share corners with three equivalent Zr(1)C6 octahedra, corners with three equivalent Mo(1)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, edges with three equivalent Mo(1)C6 octahedra, and edges with six equivalent Nb(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Mo(1) is bonded to three equivalent C(3) and three equivalent C(4) atoms to form MoC6 octahedra that share corners with three equivalent Zr(2)C6 octahedra, corners with three equivalent Nb(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four 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)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 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 three equivalent Zr(1) and three equivalent Nb(1) atoms to form CZr3Nb3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(2)Zr3Nb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third C site, C(3) is bonded to three equivalent Zr(2) and three equivalent Mo(1) atoms to form CZr3Mo3 octahedra that share corners with three equivalent C(4)Nb3Mo3 octahedra, corners with three equivalent C(1)Zr6 octahedra, edges with three equivalent C(4)Nb3Mo3 octahedra, edges with three equivalent C(1)Zr6 octahedra, and edges with six equivalent C(3)Zr3Mo3 octahedra. The corner-sharing octahedra are not tilted. In the fourth C site, C(4) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(3)Zr3Mo3 octahedra, corners with three equivalent C(2)Zr3Nb3 octahedra, edges with three equivalent C(3)Zr3Mo3 octahedra, edges with three equivalent C(2)Zr3Nb3 octahedra, and edges with six equivalent C(4)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2NbMoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.673
_cell_length_b   10.673
_cell_length_c   10.673
_cell_angle_alpha   17.478
_cell_angle_beta   17.478
_cell_angle_gamma   17.478
_symmetry_Int_Tables_number   1
_cell_volume   95.708
_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  0.874  0.874  0.874  1.0
  Zr  Zr1  1  0.628  0.628  0.628  1.0
  Nb  Nb2  1  0.121  0.121  0.121  1.0
  Mo  Mo3  1  0.377  0.377  0.377  1.0
  C  C4  1  0.251  0.251  0.251  1.0
  C  C5  1  0.496  0.496  0.496  1.0
  C  C6  1  0.005  0.005  0.005  1.0
  C  C7  1  0.748  0.748  0.748  1.0
[/CIF]
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