The material structure described by Nb3Co8Si crystallizes in the trigonal P3m1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Co(1), three equivalent Co(3), six equivalent Co(4), and three equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(4) atoms. In the third Nb site, Nb(3) is bonded in a 16-coordinate geometry to three equivalent Nb(2), three equivalent Co(2), three equivalent Co(4), six equivalent Co(3), and one Si(1) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Nb(1), three equivalent Co(3), three equivalent Co(4), and three equivalent Si(1) atoms to form CoNb3Co6Si3 cuboctahedra that share corners with six equivalent Co(3)Nb4Co6Si2 cuboctahedra, corners with six equivalent Co(4)Nb5Co6Si cuboctahedra, edges with six equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with two equivalent Co(2)Nb6Co6 cuboctahedra, faces with nine equivalent Co(3)Nb4Co6Si2 cuboctahedra, and faces with nine equivalent Co(4)Nb5Co6Si cuboctahedra. In the second Co site, Co(2) is bonded to three equivalent Nb(2), three equivalent Nb(3), three equivalent Co(3), and three equivalent Co(4) atoms to form CoNb6Co6 cuboctahedra that share corners with six equivalent Co(3)Nb4Co6Si2 cuboctahedra, corners with six equivalent Co(4)Nb5Co6Si cuboctahedra, edges with six equivalent Co(2)Nb6Co6 cuboctahedra, faces with two equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with nine equivalent Co(3)Nb4Co6Si2 cuboctahedra, and faces with nine equivalent Co(4)Nb5Co6Si cuboctahedra. In the third Co site, Co(3) is bonded to one Nb(1), one Nb(2), two equivalent Nb(3), one Co(1), one Co(2), four equivalent Co(3), and two equivalent Si(1) atoms to form distorted CoNb4Co6Si2 cuboctahedra that share corners with two equivalent Co(1)Nb3Co6Si3 cuboctahedra, corners with two equivalent Co(2)Nb6Co6 cuboctahedra, corners with four equivalent Co(3)Nb4Co6Si2 cuboctahedra, corners with ten equivalent Co(4)Nb5Co6Si cuboctahedra, edges with two equivalent Co(3)Nb4Co6Si2 cuboctahedra, edges with four equivalent Co(4)Nb5Co6Si cuboctahedra, faces with three equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with three equivalent Co(2)Nb6Co6 cuboctahedra, faces with four equivalent Co(4)Nb5Co6Si cuboctahedra, and faces with eight equivalent Co(3)Nb4Co6Si2 cuboctahedra. In the fourth Co site, Co(4) is bonded to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one Co(1), one Co(2), four equivalent Co(4), and one Si(1) atom to form CoNb5Co6Si cuboctahedra that share corners with two equivalent Co(1)Nb3Co6Si3 cuboctahedra, corners with two equivalent Co(2)Nb6Co6 cuboctahedra, corners with four equivalent Co(4)Nb5Co6Si cuboctahedra, corners with ten equivalent Co(3)Nb4Co6Si2 cuboctahedra, edges with two equivalent Co(4)Nb5Co6Si cuboctahedra, edges with four equivalent Co(3)Nb4Co6Si2 cuboctahedra, faces with three equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with three equivalent Co(2)Nb6Co6 cuboctahedra, faces with four equivalent Co(3)Nb4Co6Si2 cuboctahedra, and faces with eight equivalent Co(4)Nb5Co6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(3) atoms. is represented by the CIF card [CIF]
data_Nb3Co8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.755
_cell_length_b   4.755
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   149.057
_cell_formula_units_Z   1
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  0.667  0.333  0.555  1.0
  Nb  Nb1  1  0.667  0.333  0.929  1.0
  Nb  Nb2  1  0.333  0.667  0.089  1.0
  Co  Co3  1  0.000  0.000  0.495  1.0
  Co  Co4  1  0.000  0.000  0.993  1.0
  Co  Co5  1  0.831  0.169  0.248  1.0
  Co  Co6  1  0.831  0.662  0.248  1.0
  Co  Co7  1  0.338  0.169  0.248  1.0
  Co  Co8  1  0.170  0.830  0.745  1.0
  Co  Co9  1  0.170  0.340  0.745  1.0
  Co  Co10  1  0.660  0.830  0.745  1.0
  Si  Si11  1  0.333  0.667  0.460  1.0
[/CIF]
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The material structure described by Nb3Co8Si crystallizes in the trigonal P3m1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Co(1), three equivalent Co(3), six equivalent Co(4), and three equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Co(2), three equivalent Co(3), and six equivalent Co(4) atoms. In the third Nb site, Nb(3) is bonded in a 16-coordinate geometry to three equivalent Nb(2), three equivalent Co(2), three equivalent Co(4), six equivalent Co(3), and one Si(1) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Nb(1), three equivalent Co(3), three equivalent Co(4), and three equivalent Si(1) atoms to form CoNb3Co6Si3 cuboctahedra that share corners with six equivalent Co(3)Nb4Co6Si2 cuboctahedra, corners with six equivalent Co(4)Nb5Co6Si cuboctahedra, edges with six equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with two equivalent Co(2)Nb6Co6 cuboctahedra, faces with nine equivalent Co(3)Nb4Co6Si2 cuboctahedra, and faces with nine equivalent Co(4)Nb5Co6Si cuboctahedra. In the second Co site, Co(2) is bonded to three equivalent Nb(2), three equivalent Nb(3), three equivalent Co(3), and three equivalent Co(4) atoms to form CoNb6Co6 cuboctahedra that share corners with six equivalent Co(3)Nb4Co6Si2 cuboctahedra, corners with six equivalent Co(4)Nb5Co6Si cuboctahedra, edges with six equivalent Co(2)Nb6Co6 cuboctahedra, faces with two equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with nine equivalent Co(3)Nb4Co6Si2 cuboctahedra, and faces with nine equivalent Co(4)Nb5Co6Si cuboctahedra. In the third Co site, Co(3) is bonded to one Nb(1), one Nb(2), two equivalent Nb(3), one Co(1), one Co(2), four equivalent Co(3), and two equivalent Si(1) atoms to form distorted CoNb4Co6Si2 cuboctahedra that share corners with two equivalent Co(1)Nb3Co6Si3 cuboctahedra, corners with two equivalent Co(2)Nb6Co6 cuboctahedra, corners with four equivalent Co(3)Nb4Co6Si2 cuboctahedra, corners with ten equivalent Co(4)Nb5Co6Si cuboctahedra, edges with two equivalent Co(3)Nb4Co6Si2 cuboctahedra, edges with four equivalent Co(4)Nb5Co6Si cuboctahedra, faces with three equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with three equivalent Co(2)Nb6Co6 cuboctahedra, faces with four equivalent Co(4)Nb5Co6Si cuboctahedra, and faces with eight equivalent Co(3)Nb4Co6Si2 cuboctahedra. In the fourth Co site, Co(4) is bonded to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one Co(1), one Co(2), four equivalent Co(4), and one Si(1) atom to form CoNb5Co6Si cuboctahedra that share corners with two equivalent Co(1)Nb3Co6Si3 cuboctahedra, corners with two equivalent Co(2)Nb6Co6 cuboctahedra, corners with four equivalent Co(4)Nb5Co6Si cuboctahedra, corners with ten equivalent Co(3)Nb4Co6Si2 cuboctahedra, edges with two equivalent Co(4)Nb5Co6Si cuboctahedra, edges with four equivalent Co(3)Nb4Co6Si2 cuboctahedra, faces with three equivalent Co(1)Nb3Co6Si3 cuboctahedra, faces with three equivalent Co(2)Nb6Co6 cuboctahedra, faces with four equivalent Co(3)Nb4Co6Si2 cuboctahedra, and faces with eight equivalent Co(4)Nb5Co6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Nb(1), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(3) atoms. is represented by the CIF card [CIF]
data_Nb3Co8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.755
_cell_length_b   4.755
_cell_length_c   7.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   149.057
_cell_formula_units_Z   1
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  0.667  0.333  0.555  1.0
  Nb  Nb1  1  0.667  0.333  0.929  1.0
  Nb  Nb2  1  0.333  0.667  0.089  1.0
  Co  Co3  1  0.000  0.000  0.495  1.0
  Co  Co4  1  0.000  0.000  0.993  1.0
  Co  Co5  1  0.831  0.169  0.248  1.0
  Co  Co6  1  0.831  0.662  0.248  1.0
  Co  Co7  1  0.338  0.169  0.248  1.0
  Co  Co8  1  0.170  0.830  0.745  1.0
  Co  Co9  1  0.170  0.340  0.745  1.0
  Co  Co10  1  0.660  0.830  0.745  1.0
  Si  Si11  1  0.333  0.667  0.460  1.0
[/CIF]
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