The material described by ScCrC2 crystallizes in the orthorhombic Pmmn space group. Sc(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form ScC6 octahedra that share corners with three equivalent C(1)Sc3Cr3C pentagonal bipyramids, corners with three equivalent C(2)Sc3Cr3C pentagonal bipyramids, and edges with six equivalent Sc(1)C6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(2) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two equivalent C(2) and four equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Sc(1), one Cr(1), two equivalent Cr(2), and one C(1) atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent Sc(1)C6 octahedra, corners with two equivalent C(1)Sc3Cr3C pentagonal bipyramids, corners with seven equivalent C(2)Sc3Cr3C pentagonal bipyramids, edges with four equivalent C(1)Sc3Cr3C pentagonal bipyramids, edges with five equivalent C(2)Sc3Cr3C pentagonal bipyramids, and  a faceface with one C(1)Sc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the second C site, C(2) is bonded to three equivalent Sc(1), one Cr(2), two equivalent Cr(1), and one C(2) atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent Sc(1)C6 octahedra, corners with two equivalent C(2)Sc3Cr3C pentagonal bipyramids, corners with seven equivalent C(1)Sc3Cr3C pentagonal bipyramids, edges with four equivalent C(2)Sc3Cr3C pentagonal bipyramids, edges with five equivalent C(1)Sc3Cr3C pentagonal bipyramids, and  a faceface with one C(2)Sc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScCrC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.246
_cell_length_b   3.263
_cell_length_c   9.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.832
_symmetry_Int_Tables_number   1
_cell_volume   83.040
_cell_formula_units_Z   2
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
  C  C0  1  0.584  0.167  0.416  1.0
  C  C1  1  0.584  0.167  0.584  1.0
  C  C2  1  0.916  0.833  0.084  1.0
  C  C3  1  0.916  0.833  0.916  1.0
  Cr  Cr4  1  0.915  0.830  0.500  1.0
  Cr  Cr5  1  0.585  0.170  1.000  1.0
  Sc  Sc6  1  0.250  0.500  0.750  1.0
  Sc  Sc7  1  0.250  0.500  0.250  1.0
[/CIF]
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The material described by ScCrC2 crystallizes in the orthorhombic Pmmn space group. Sc(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form ScC6 octahedra that share corners with three equivalent C(1)Sc3Cr3C pentagonal bipyramids, corners with three equivalent C(2)Sc3Cr3C pentagonal bipyramids, and edges with six equivalent Sc(1)C6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(2) atoms. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to two equivalent C(2) and four equivalent C(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Sc(1), one Cr(1), two equivalent Cr(2), and one C(1) atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent Sc(1)C6 octahedra, corners with two equivalent C(1)Sc3Cr3C pentagonal bipyramids, corners with seven equivalent C(2)Sc3Cr3C pentagonal bipyramids, edges with four equivalent C(1)Sc3Cr3C pentagonal bipyramids, edges with five equivalent C(2)Sc3Cr3C pentagonal bipyramids, and  a faceface with one C(1)Sc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the second C site, C(2) is bonded to three equivalent Sc(1), one Cr(2), two equivalent Cr(1), and one C(2) atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent Sc(1)C6 octahedra, corners with two equivalent C(2)Sc3Cr3C pentagonal bipyramids, corners with seven equivalent C(1)Sc3Cr3C pentagonal bipyramids, edges with four equivalent C(2)Sc3Cr3C pentagonal bipyramids, edges with five equivalent C(1)Sc3Cr3C pentagonal bipyramids, and  a faceface with one C(2)Sc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScCrC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.246
_cell_length_b   3.263
_cell_length_c   9.037
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.832
_symmetry_Int_Tables_number   1
_cell_volume   83.040
_cell_formula_units_Z   2
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
  C  C0  1  0.584  0.167  0.416  1.0
  C  C1  1  0.584  0.167  0.584  1.0
  C  C2  1  0.916  0.833  0.084  1.0
  C  C3  1  0.916  0.833  0.916  1.0
  Cr  Cr4  1  0.915  0.830  0.500  1.0
  Cr  Cr5  1  0.585  0.170  1.000  1.0
  Sc  Sc6  1  0.250  0.500  0.750  1.0
  Sc  Sc7  1  0.250  0.500  0.250  1.0
[/CIF]
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