The material structure described by Nb4B3C2 crystallizes in the orthorhombic Cmcm space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent B(1), four equivalent B(2), and six equivalent B(3) atoms to form NbB12 cuboctahedra that share corners with two equivalent Nb(4)BC5 square pyramids, edges with eight equivalent Nb(1)B12 cuboctahedra, and faces with six equivalent Nb(1)B12 cuboctahedra. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(2), four equivalent B(1), and one C(1) atom. In the third Nb site, Nb(3) is bonded to one C(1) and five equivalent C(2) atoms to form NbC6 octahedra that share corners with four equivalent Nb(3)C6 octahedra,  a cornercorner with one Nb(4)BC5 square pyramid, edges with eight equivalent Nb(3)C6 octahedra, and edges with four equivalent Nb(4)BC5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth Nb site, Nb(4) is bonded to one B(1), one C(2), and four equivalent C(1) atoms to form NbBC5 square pyramids that share corners with two equivalent Nb(1)B12 cuboctahedra,  a cornercorner with one Nb(3)C6 octahedra, corners with four equivalent Nb(4)BC5 square pyramids, edges with four equivalent Nb(3)C6 octahedra, and edges with four equivalent Nb(4)BC5 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Nb(4), two equivalent Nb(1), four equivalent Nb(2), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to six equivalent Nb(1), one B(2), and two equivalent B(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Nb(2), one Nb(3), and four equivalent Nb(4) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to one Nb(4) and five equivalent Nb(3) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Nb4B3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.019
_cell_length_b   19.019
_cell_length_c   3.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   170.181
_symmetry_Int_Tables_number   1
_cell_volume   194.570
_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
  Nb  Nb0  1  0.536  0.464  0.250  1.0
  Nb  Nb1  1  0.464  0.536  0.750  1.0
  Nb  Nb2  1  0.605  0.395  0.750  1.0
  Nb  Nb3  1  0.395  0.605  0.250  1.0
  Nb  Nb4  1  0.719  0.281  0.750  1.0
  Nb  Nb5  1  0.281  0.719  0.250  1.0
  Nb  Nb6  1  0.162  0.838  0.250  1.0
  Nb  Nb7  1  0.838  0.162  0.750  1.0
  B  B8  1  0.085  0.915  0.250  1.0
  B  B9  1  0.915  0.085  0.750  1.0
  B  B10  1  0.940  0.060  0.250  1.0
  B  B11  1  0.060  0.940  0.750  1.0
  B  B12  1  0.988  0.012  0.250  1.0
  B  B13  1  0.012  0.988  0.750  1.0
  C  C14  1  0.662  0.338  0.750  1.0
  C  C15  1  0.338  0.662  0.250  1.0
  C  C16  1  0.780  0.220  0.750  1.0
  C  C17  1  0.220  0.780  0.250  1.0
[/CIF]
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The material structure described by Nb4B3C2 crystallizes in the orthorhombic Cmcm space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent B(1), four equivalent B(2), and six equivalent B(3) atoms to form NbB12 cuboctahedra that share corners with two equivalent Nb(4)BC5 square pyramids, edges with eight equivalent Nb(1)B12 cuboctahedra, and faces with six equivalent Nb(1)B12 cuboctahedra. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(2), four equivalent B(1), and one C(1) atom. In the third Nb site, Nb(3) is bonded to one C(1) and five equivalent C(2) atoms to form NbC6 octahedra that share corners with four equivalent Nb(3)C6 octahedra,  a cornercorner with one Nb(4)BC5 square pyramid, edges with eight equivalent Nb(3)C6 octahedra, and edges with four equivalent Nb(4)BC5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth Nb site, Nb(4) is bonded to one B(1), one C(2), and four equivalent C(1) atoms to form NbBC5 square pyramids that share corners with two equivalent Nb(1)B12 cuboctahedra,  a cornercorner with one Nb(3)C6 octahedra, corners with four equivalent Nb(4)BC5 square pyramids, edges with four equivalent Nb(3)C6 octahedra, and edges with four equivalent Nb(4)BC5 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Nb(4), two equivalent Nb(1), four equivalent Nb(2), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to six equivalent Nb(1), one B(2), and two equivalent B(3) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to one Nb(2), one Nb(3), and four equivalent Nb(4) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to one Nb(4) and five equivalent Nb(3) atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Nb4B3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.019
_cell_length_b   19.019
_cell_length_c   3.154
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   170.181
_symmetry_Int_Tables_number   1
_cell_volume   194.570
_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
  Nb  Nb0  1  0.536  0.464  0.250  1.0
  Nb  Nb1  1  0.464  0.536  0.750  1.0
  Nb  Nb2  1  0.605  0.395  0.750  1.0
  Nb  Nb3  1  0.395  0.605  0.250  1.0
  Nb  Nb4  1  0.719  0.281  0.750  1.0
  Nb  Nb5  1  0.281  0.719  0.250  1.0
  Nb  Nb6  1  0.162  0.838  0.250  1.0
  Nb  Nb7  1  0.838  0.162  0.750  1.0
  B  B8  1  0.085  0.915  0.250  1.0
  B  B9  1  0.915  0.085  0.750  1.0
  B  B10  1  0.940  0.060  0.250  1.0
  B  B11  1  0.060  0.940  0.750  1.0
  B  B12  1  0.988  0.012  0.250  1.0
  B  B13  1  0.012  0.988  0.750  1.0
  C  C14  1  0.662  0.338  0.750  1.0
  C  C15  1  0.338  0.662  0.250  1.0
  C  C16  1  0.780  0.220  0.750  1.0
  C  C17  1  0.220  0.780  0.250  1.0
[/CIF]
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