The crystal structure described by Cr6C3N crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form distorted CrC4 tetrahedra that share corners with two equivalent Cr(2)C2N2 tetrahedra and corners with two equivalent Cr(1)C4 tetrahedra. In the second Cr site, Cr(2) is bonded to two equivalent C(1) and two equivalent N(1) atoms to form CrC2N2 tetrahedra that share corners with two equivalent Cr(2)C2N2 tetrahedra and corners with two equivalent Cr(1)C4 tetrahedra. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to two equivalent C(1) and two equivalent C(2) atoms. In the fourth Cr site, Cr(4) is bonded in a 5-coordinate geometry to one C(2), two equivalent C(1), and two equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(1), one Cr(2), two equivalent Cr(3), and two equivalent Cr(4) atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(4), and four equivalent Cr(3) atoms. N(1) is bonded in a 6-coordinate geometry to two equivalent Cr(2) and four equivalent Cr(4) atoms. is represented by the CIF card [CIF]
data_Cr6C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.824
_cell_length_b   4.824
_cell_length_c   7.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.460
_symmetry_Int_Tables_number   1
_cell_volume   90.006
_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  0.597  0.403  0.000  1.0
  Cr  Cr1  1  0.390  0.610  0.500  1.0
  Cr  Cr2  1  0.863  0.137  0.170  1.0
  Cr  Cr3  1  0.147  0.853  0.316  1.0
  Cr  Cr4  1  0.863  0.137  0.830  1.0
  Cr  Cr5  1  0.147  0.853  0.684  1.0
  C  C6  1  0.501  0.499  0.256  1.0
  C  C7  1  0.501  0.499  0.744  1.0
  C  C8  1  0.246  0.754  0.000  1.0
  N  N9  1  0.744  0.256  0.500  1.0
[/CIF]
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The crystal structure described by Cr6C3N crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form distorted CrC4 tetrahedra that share corners with two equivalent Cr(2)C2N2 tetrahedra and corners with two equivalent Cr(1)C4 tetrahedra. In the second Cr site, Cr(2) is bonded to two equivalent C(1) and two equivalent N(1) atoms to form CrC2N2 tetrahedra that share corners with two equivalent Cr(2)C2N2 tetrahedra and corners with two equivalent Cr(1)C4 tetrahedra. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to two equivalent C(1) and two equivalent C(2) atoms. In the fourth Cr site, Cr(4) is bonded in a 5-coordinate geometry to one C(2), two equivalent C(1), and two equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(1), one Cr(2), two equivalent Cr(3), and two equivalent Cr(4) atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(4), and four equivalent Cr(3) atoms. N(1) is bonded in a 6-coordinate geometry to two equivalent Cr(2) and four equivalent Cr(4) atoms. is represented by the CIF card [CIF]
data_Cr6C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.824
_cell_length_b   4.824
_cell_length_c   7.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.460
_symmetry_Int_Tables_number   1
_cell_volume   90.006
_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  0.597  0.403  0.000  1.0
  Cr  Cr1  1  0.390  0.610  0.500  1.0
  Cr  Cr2  1  0.863  0.137  0.170  1.0
  Cr  Cr3  1  0.147  0.853  0.316  1.0
  Cr  Cr4  1  0.863  0.137  0.830  1.0
  Cr  Cr5  1  0.147  0.853  0.684  1.0
  C  C6  1  0.501  0.499  0.256  1.0
  C  C7  1  0.501  0.499  0.744  1.0
  C  C8  1  0.246  0.754  0.000  1.0
  N  N9  1  0.744  0.256  0.500  1.0
[/CIF]
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