The crystal structure described by CaC2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Ca(1) is bonded to six equivalent C(1) atoms to form CaC6 octahedra that share corners with eight equivalent Ca(1)C6 octahedra, corners with six equivalent C(1)Ca3C tetrahedra, and edges with two equivalent Ca(1)C6 octahedra. The corner-sharing octahedral tilt angles are 75°. C(1) is bonded to three equivalent Ca(1) and one C(1) atom to form CCa3C tetrahedra that share corners with three equivalent Ca(1)C6 octahedra, corners with thirteen equivalent C(1)Ca3C tetrahedra, and  an edgeedge with one C(1)Ca3C tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.897
_cell_length_b   4.407
_cell_length_c   5.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.416
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  C  C2  1  0.000  0.887  0.564  1.0
  C  C3  1  0.500  0.613  0.064  1.0
  C  C4  1  0.500  0.387  0.936  1.0
  C  C5  1  0.000  0.113  0.436  1.0
[/CIF]
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The crystal structure described by CaC2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Ca(1) is bonded to six equivalent C(1) atoms to form CaC6 octahedra that share corners with eight equivalent Ca(1)C6 octahedra, corners with six equivalent C(1)Ca3C tetrahedra, and edges with two equivalent Ca(1)C6 octahedra. The corner-sharing octahedral tilt angles are 75°. C(1) is bonded to three equivalent Ca(1) and one C(1) atom to form CCa3C tetrahedra that share corners with three equivalent Ca(1)C6 octahedra, corners with thirteen equivalent C(1)Ca3C tetrahedra, and  an edgeedge with one C(1)Ca3C tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.897
_cell_length_b   4.407
_cell_length_c   5.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.416
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  C  C2  1  0.000  0.887  0.564  1.0
  C  C3  1  0.500  0.613  0.064  1.0
  C  C4  1  0.500  0.387  0.936  1.0
  C  C5  1  0.000  0.113  0.436  1.0
[/CIF]
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