The material structure described by Cr6BC3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one B(1), two equivalent C(1), and two equivalent C(2) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent B(1), one C(2), and two equivalent C(1) atoms. In the third Cr site, Cr(3) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form CrC4 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to two equivalent B(1) and two equivalent C(1) atoms to form distorted CrB2C2 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. B(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(4), and four equivalent Cr(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(3), one Cr(4), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(2), two equivalent Cr(3), and four equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr6BC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.820
_cell_length_b   4.820
_cell_length_c   6.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.668
_symmetry_Int_Tables_number   1
_cell_volume   90.913
_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  0.854  0.146  0.185  1.0
  Cr  Cr1  1  0.138  0.862  0.316  1.0
  Cr  Cr2  1  0.854  0.146  0.815  1.0
  Cr  Cr3  1  0.138  0.862  0.684  1.0
  Cr  Cr4  1  0.603  0.397  0.000  1.0
  Cr  Cr5  1  0.416  0.584  0.500  1.0
  B  B6  1  0.755  0.245  0.500  1.0
  C  C7  1  0.497  0.503  0.242  1.0
  C  C8  1  0.497  0.503  0.758  1.0
  C  C9  1  0.247  0.753  0.000  1.0
[/CIF]
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The material structure described by Cr6BC3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one B(1), two equivalent C(1), and two equivalent C(2) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent B(1), one C(2), and two equivalent C(1) atoms. In the third Cr site, Cr(3) is bonded to two equivalent C(1) and two equivalent C(2) atoms to form CrC4 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to two equivalent B(1) and two equivalent C(1) atoms to form distorted CrB2C2 tetrahedra that share corners with two equivalent Cr(4)B2C2 tetrahedra and corners with two equivalent Cr(3)C4 tetrahedra. B(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), two equivalent Cr(4), and four equivalent Cr(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Cr(3), one Cr(4), two equivalent Cr(1), and two equivalent Cr(2) atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(2), two equivalent Cr(3), and four equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr6BC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.820
_cell_length_b   4.820
_cell_length_c   6.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.668
_symmetry_Int_Tables_number   1
_cell_volume   90.913
_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  0.854  0.146  0.185  1.0
  Cr  Cr1  1  0.138  0.862  0.316  1.0
  Cr  Cr2  1  0.854  0.146  0.815  1.0
  Cr  Cr3  1  0.138  0.862  0.684  1.0
  Cr  Cr4  1  0.603  0.397  0.000  1.0
  Cr  Cr5  1  0.416  0.584  0.500  1.0
  B  B6  1  0.755  0.245  0.500  1.0
  C  C7  1  0.497  0.503  0.242  1.0
  C  C8  1  0.497  0.503  0.758  1.0
  C  C9  1  0.247  0.753  0.000  1.0
[/CIF]
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