The material structure described by B4C crystallizes in the monoclinic Cm space group. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to two equivalent B(3) and one C(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(2), one B(3), one B(5), one B(6), one B(7), and one C(1) atom. In the third B site, B(3) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(4), one B(6), and one B(7) atom. In the fourth B site, B(4) is bonded in a distorted bent 120 degrees geometry to two equivalent B(3), one C(1), and one C(2) atom. In the fifth B site, B(5) is bonded in a distorted single-bond geometry to two equivalent B(2) and one C(3) atom. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(2), one B(3), and one C(2) atom. In the seventh B site, B(7) is bonded in a distorted bent 120 degrees geometry to one B(2), one B(3), one C(1), and one C(3) atom. In the eighth B site, B(8) is bonded in a linear geometry to one C(2) and one C(3) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted hexagonal planar geometry to one B(1), one B(4), two equivalent B(2), and two equivalent B(7) atoms. In the second C site, C(2) is bonded to one B(4), one B(8), and two equivalent B(6) atoms to form corner-sharing CB4 trigonal pyramids. In the third C site, C(3) is bonded to one B(5), one B(8), and two equivalent B(7) atoms to form corner-sharing CB4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_B4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   5.195
_cell_length_c   5.195
_cell_angle_alpha   65.153
_cell_angle_beta   66.046
_cell_angle_gamma   66.046
_symmetry_Int_Tables_number   1
_cell_volume   108.288
_cell_formula_units_Z   3
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
  B  B0  1  0.837  0.508  0.508  1.0
  B  B1  1  0.485  0.176  0.498  1.0
  B  B2  1  0.505  0.831  0.506  1.0
  B  B3  1  0.485  0.498  0.176  1.0
  B  B4  1  0.505  0.506  0.831  1.0
  B  B5  1  0.181  0.693  0.694  1.0
  B  B6  1  0.812  0.310  0.310  1.0
  B  B7  1  0.695  0.188  0.697  1.0
  B  B8  1  0.299  0.818  0.304  1.0
  B  B9  1  0.695  0.697  0.188  1.0
  B  B10  1  0.299  0.304  0.818  1.0
  B  B11  1  0.989  0.999  1.000  1.0
  C  C12  1  0.175  0.497  0.497  1.0
  C  C13  1  0.882  0.876  0.876  1.0
  C  C14  1  0.104  0.121  0.121  1.0
[/CIF]
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The material structure described by B4C crystallizes in the monoclinic Cm space group. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to two equivalent B(3) and one C(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to one B(2), one B(3), one B(5), one B(6), one B(7), and one C(1) atom. In the third B site, B(3) is bonded in a 6-coordinate geometry to one B(1), one B(2), one B(3), one B(4), one B(6), and one B(7) atom. In the fourth B site, B(4) is bonded in a distorted bent 120 degrees geometry to two equivalent B(3), one C(1), and one C(2) atom. In the fifth B site, B(5) is bonded in a distorted single-bond geometry to two equivalent B(2) and one C(3) atom. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one B(2), one B(3), and one C(2) atom. In the seventh B site, B(7) is bonded in a distorted bent 120 degrees geometry to one B(2), one B(3), one C(1), and one C(3) atom. In the eighth B site, B(8) is bonded in a linear geometry to one C(2) and one C(3) atom. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted hexagonal planar geometry to one B(1), one B(4), two equivalent B(2), and two equivalent B(7) atoms. In the second C site, C(2) is bonded to one B(4), one B(8), and two equivalent B(6) atoms to form corner-sharing CB4 trigonal pyramids. In the third C site, C(3) is bonded to one B(5), one B(8), and two equivalent B(7) atoms to form corner-sharing CB4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_B4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   5.195
_cell_length_c   5.195
_cell_angle_alpha   65.153
_cell_angle_beta   66.046
_cell_angle_gamma   66.046
_symmetry_Int_Tables_number   1
_cell_volume   108.288
_cell_formula_units_Z   3
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
  B  B0  1  0.837  0.508  0.508  1.0
  B  B1  1  0.485  0.176  0.498  1.0
  B  B2  1  0.505  0.831  0.506  1.0
  B  B3  1  0.485  0.498  0.176  1.0
  B  B4  1  0.505  0.506  0.831  1.0
  B  B5  1  0.181  0.693  0.694  1.0
  B  B6  1  0.812  0.310  0.310  1.0
  B  B7  1  0.695  0.188  0.697  1.0
  B  B8  1  0.299  0.818  0.304  1.0
  B  B9  1  0.695  0.697  0.188  1.0
  B  B10  1  0.299  0.304  0.818  1.0
  B  B11  1  0.989  0.999  1.000  1.0
  C  C12  1  0.175  0.497  0.497  1.0
  C  C13  1  0.882  0.876  0.876  1.0
  C  C14  1  0.104  0.121  0.121  1.0
[/CIF]
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