The material described by BaC2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent C(2), three equivalent C(1), and four equivalent C(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one C(1), three equivalent C(2), and six equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to one Ba(2), three equivalent Ba(1), one C(2), and two equivalent C(3) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one C(1), and two equivalent C(3) atoms. In the third C site, C(3) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one C(1), one C(2), and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.559
_cell_length_b   7.760
_cell_length_c   9.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.152
_cell_formula_units_Z   8
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
  Ba  Ba0  1  0.250  0.004  0.320  1.0
  Ba  Ba1  1  0.250  0.504  0.180  1.0
  Ba  Ba2  1  0.750  0.996  0.680  1.0
  Ba  Ba3  1  0.750  0.496  0.820  1.0
  Ba  Ba4  1  0.250  0.855  0.902  1.0
  Ba  Ba5  1  0.250  0.355  0.598  1.0
  Ba  Ba6  1  0.750  0.145  0.098  1.0
  Ba  Ba7  1  0.750  0.645  0.402  1.0
  C  C8  1  0.250  0.373  0.909  1.0
  C  C9  1  0.250  0.873  0.591  1.0
  C  C10  1  0.750  0.627  0.091  1.0
  C  C11  1  0.750  0.127  0.409  1.0
  C  C12  1  0.250  0.210  0.003  1.0
  C  C13  1  0.250  0.710  0.497  1.0
  C  C14  1  0.750  0.790  0.997  1.0
  C  C15  1  0.750  0.290  0.503  1.0
  C  C16  1  0.109  0.208  0.864  1.0
  C  C17  1  0.391  0.708  0.636  1.0
  C  C18  1  0.609  0.792  0.136  1.0
  C  C19  1  0.891  0.292  0.364  1.0
  C  C20  1  0.891  0.792  0.136  1.0
  C  C21  1  0.609  0.292  0.364  1.0
  C  C22  1  0.391  0.208  0.864  1.0
  C  C23  1  0.109  0.708  0.636  1.0
[/CIF]
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The material described by BaC2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent C(2), three equivalent C(1), and four equivalent C(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one C(1), three equivalent C(2), and six equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to one Ba(2), three equivalent Ba(1), one C(2), and two equivalent C(3) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one C(1), and two equivalent C(3) atoms. In the third C site, C(3) is bonded in a 8-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), one C(1), one C(2), and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.559
_cell_length_b   7.760
_cell_length_c   9.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   422.152
_cell_formula_units_Z   8
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
  Ba  Ba0  1  0.250  0.004  0.320  1.0
  Ba  Ba1  1  0.250  0.504  0.180  1.0
  Ba  Ba2  1  0.750  0.996  0.680  1.0
  Ba  Ba3  1  0.750  0.496  0.820  1.0
  Ba  Ba4  1  0.250  0.855  0.902  1.0
  Ba  Ba5  1  0.250  0.355  0.598  1.0
  Ba  Ba6  1  0.750  0.145  0.098  1.0
  Ba  Ba7  1  0.750  0.645  0.402  1.0
  C  C8  1  0.250  0.373  0.909  1.0
  C  C9  1  0.250  0.873  0.591  1.0
  C  C10  1  0.750  0.627  0.091  1.0
  C  C11  1  0.750  0.127  0.409  1.0
  C  C12  1  0.250  0.210  0.003  1.0
  C  C13  1  0.250  0.710  0.497  1.0
  C  C14  1  0.750  0.790  0.997  1.0
  C  C15  1  0.750  0.290  0.503  1.0
  C  C16  1  0.109  0.208  0.864  1.0
  C  C17  1  0.391  0.708  0.636  1.0
  C  C18  1  0.609  0.792  0.136  1.0
  C  C19  1  0.891  0.292  0.364  1.0
  C  C20  1  0.891  0.792  0.136  1.0
  C  C21  1  0.609  0.292  0.364  1.0
  C  C22  1  0.391  0.208  0.864  1.0
  C  C23  1  0.109  0.708  0.636  1.0
[/CIF]
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