The crystal structure described by Cr6C3N crystallizes in the monoclinic C2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one C(1), two equivalent C(2), and one N(1) atom to form distorted corner-sharing CrC3N tetrahedra. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent C(2) atoms. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to three equivalent C(2) and two equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Cr(1) and four equivalent Cr(2) atoms to form CCr6 octahedra that share corners with two equivalent N(1)Cr6 octahedra and edges with two equivalent C(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent Cr(2), and three equivalent Cr(3) atoms. N(1) is bonded to two equivalent Cr(1) and four equivalent Cr(3) atoms to form NCr6 octahedra that share corners with two equivalent C(1)Cr6 octahedra and edges with two equivalent N(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr6C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.813
_cell_length_b   4.813
_cell_length_c   6.914
_cell_angle_alpha   89.356
_cell_angle_beta   89.356
_cell_angle_gamma   33.857
_symmetry_Int_Tables_number   1
_cell_volume   89.210
_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
  Cr  Cr0  1  0.598  0.598  0.245  1.0
  Cr  Cr1  1  0.402  0.402  0.755  1.0
  Cr  Cr2  1  0.857  0.857  0.434  1.0
  Cr  Cr3  1  0.143  0.143  0.566  1.0
  Cr  Cr4  1  0.853  0.853  0.076  1.0
  Cr  Cr5  1  0.147  0.147  0.924  1.0
  C  C6  1  0.500  0.500  0.500  1.0
  C  C7  1  0.248  0.248  0.253  1.0
  C  C8  1  0.752  0.752  0.747  1.0
  N  N9  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Cr6C3N crystallizes in the monoclinic C2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one C(1), two equivalent C(2), and one N(1) atom to form distorted corner-sharing CrC3N tetrahedra. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent C(2) atoms. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to three equivalent C(2) and two equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Cr(1) and four equivalent Cr(2) atoms to form CCr6 octahedra that share corners with two equivalent N(1)Cr6 octahedra and edges with two equivalent C(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent Cr(2), and three equivalent Cr(3) atoms. N(1) is bonded to two equivalent Cr(1) and four equivalent Cr(3) atoms to form NCr6 octahedra that share corners with two equivalent C(1)Cr6 octahedra and edges with two equivalent N(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr6C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.813
_cell_length_b   4.813
_cell_length_c   6.914
_cell_angle_alpha   89.356
_cell_angle_beta   89.356
_cell_angle_gamma   33.857
_symmetry_Int_Tables_number   1
_cell_volume   89.210
_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
  Cr  Cr0  1  0.598  0.598  0.245  1.0
  Cr  Cr1  1  0.402  0.402  0.755  1.0
  Cr  Cr2  1  0.857  0.857  0.434  1.0
  Cr  Cr3  1  0.143  0.143  0.566  1.0
  Cr  Cr4  1  0.853  0.853  0.076  1.0
  Cr  Cr5  1  0.147  0.147  0.924  1.0
  C  C6  1  0.500  0.500  0.500  1.0
  C  C7  1  0.248  0.248  0.253  1.0
  C  C8  1  0.752  0.752  0.747  1.0
  N  N9  1  0.500  0.500  0.000  1.0
[/CIF]
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