The material structure described by Pr2MoC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. Pr(1) is bonded in a 4-coordinate geometry to two equivalent C(1) and two equivalent C(2) atoms. Mo(1) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form a mixture of distorted corner and edge-sharing MoC4 trigonal pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent Pr(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CPr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 33-54°. In the second C site, C(2) is bonded to four equivalent Pr(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CPr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr2MoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.845
_cell_length_b   5.845
_cell_length_c   10.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.793
_cell_formula_units_Z   4
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
  Pr  Pr0  1  0.803  0.803  0.656  1.0
  Pr  Pr1  1  0.197  0.197  0.656  1.0
  Pr  Pr2  1  0.803  0.803  0.344  1.0
  Pr  Pr3  1  0.303  0.697  0.156  1.0
  Pr  Pr4  1  0.697  0.303  0.156  1.0
  Pr  Pr5  1  0.697  0.303  0.844  1.0
  Pr  Pr6  1  0.303  0.697  0.844  1.0
  Pr  Pr7  1  0.197  0.197  0.344  1.0
  Mo  Mo8  1  0.175  0.175  0.000  1.0
  Mo  Mo9  1  0.325  0.675  0.500  1.0
  Mo  Mo10  1  0.675  0.325  0.500  1.0
  Mo  Mo11  1  0.825  0.825  0.000  1.0
  C  C12  1  0.500  0.000  0.000  1.0
  C  C13  1  0.500  0.000  0.500  1.0
  C  C14  1  0.000  0.500  0.500  1.0
  C  C15  1  0.000  0.500  0.000  1.0
  C  C16  1  0.000  0.000  0.859  1.0
  C  C17  1  0.500  0.500  0.359  1.0
  C  C18  1  0.500  0.500  0.641  1.0
  C  C19  1  0.000  0.000  0.141  1.0
[/CIF]
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The material structure described by Pr2MoC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. Pr(1) is bonded in a 4-coordinate geometry to two equivalent C(1) and two equivalent C(2) atoms. Mo(1) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form a mixture of distorted corner and edge-sharing MoC4 trigonal pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent Pr(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CPr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 33-54°. In the second C site, C(2) is bonded to four equivalent Pr(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing CPr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr2MoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.845
_cell_length_b   5.845
_cell_length_c   10.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.793
_cell_formula_units_Z   4
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
  Pr  Pr0  1  0.803  0.803  0.656  1.0
  Pr  Pr1  1  0.197  0.197  0.656  1.0
  Pr  Pr2  1  0.803  0.803  0.344  1.0
  Pr  Pr3  1  0.303  0.697  0.156  1.0
  Pr  Pr4  1  0.697  0.303  0.156  1.0
  Pr  Pr5  1  0.697  0.303  0.844  1.0
  Pr  Pr6  1  0.303  0.697  0.844  1.0
  Pr  Pr7  1  0.197  0.197  0.344  1.0
  Mo  Mo8  1  0.175  0.175  0.000  1.0
  Mo  Mo9  1  0.325  0.675  0.500  1.0
  Mo  Mo10  1  0.675  0.325  0.500  1.0
  Mo  Mo11  1  0.825  0.825  0.000  1.0
  C  C12  1  0.500  0.000  0.000  1.0
  C  C13  1  0.500  0.000  0.500  1.0
  C  C14  1  0.000  0.500  0.500  1.0
  C  C15  1  0.000  0.500  0.000  1.0
  C  C16  1  0.000  0.000  0.859  1.0
  C  C17  1  0.500  0.500  0.359  1.0
  C  C18  1  0.500  0.500  0.641  1.0
  C  C19  1  0.000  0.000  0.141  1.0
[/CIF]
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