The material described by NbCo3 crystallizes in the trigonal P-3m1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Co(1), three equivalent Co(5), and six equivalent Co(3) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Co(1), three equivalent Co(5), and six equivalent Co(3) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Co(2), three equivalent Co(4), three equivalent Co(6), and six equivalent Co(1) atoms. In the fourth Nb site, Nb(3) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(3), three equivalent Co(5), and six equivalent Co(1) atoms. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Co(4), one Co(5), one Co(6), and four equivalent Co(1) atoms to form distorted CoNb5Co7 cuboctahedra that share corners with two equivalent Co(4)Nb3Co9 cuboctahedra, corners with two equivalent Co(5)Nb6Co6 cuboctahedra, corners with four equivalent Co(1)Nb5Co7 cuboctahedra, corners with five equivalent Co(2)Nb2Co10 cuboctahedra, corners with five equivalent Co(3)Nb6Co6 cuboctahedra, edges with two equivalent Co(2)Nb2Co10 cuboctahedra, edges with two equivalent Co(1)Nb5Co7 cuboctahedra, edges with two equivalent Co(3)Nb6Co6 cuboctahedra, faces with two equivalent Co(2)Nb2Co10 cuboctahedra, faces with two equivalent Co(3)Nb6Co6 cuboctahedra, faces with three equivalent Co(4)Nb3Co9 cuboctahedra, faces with three equivalent Co(5)Nb6Co6 cuboctahedra, and faces with eight equivalent Co(1)Nb5Co7 cuboctahedra. In the second Co site, Co(2) is bonded to two equivalent Nb(2); two equivalent Co(4); four equivalent Co(2); and four Co(6,6) atoms to form distorted CoNb2Co10 cuboctahedra that share corners with four equivalent Co(2)Nb2Co10 cuboctahedra, corners with four equivalent Co(4)Nb3Co9 cuboctahedra, corners with ten equivalent Co(1)Nb5Co7 cuboctahedra, edges with two equivalent Co(2)Nb2Co10 cuboctahedra, edges with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with six equivalent Co(4)Nb3Co9 cuboctahedra, and faces with eight equivalent Co(2)Nb2Co10 cuboctahedra. In the third Co site, Co(3) is bonded to two equivalent Nb(3); four Nb(1,1); two equivalent Co(5); and four equivalent Co(3) atoms to form CoNb6Co6 cuboctahedra that share corners with four equivalent Co(3)Nb6Co6 cuboctahedra, corners with four equivalent Co(5)Nb6Co6 cuboctahedra, corners with ten equivalent Co(1)Nb5Co7 cuboctahedra, edges with two equivalent Co(3)Nb6Co6 cuboctahedra, edges with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with six equivalent Co(5)Nb6Co6 cuboctahedra, and faces with eight equivalent Co(3)Nb6Co6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Nb(2), three equivalent Co(1), three equivalent Co(2), and three equivalent Co(6) atoms to form distorted CoNb3Co9 cuboctahedra that share corners with three equivalent Co(4)Nb3Co9 cuboctahedra, corners with six equivalent Co(2)Nb2Co10 cuboctahedra, corners with six equivalent Co(1)Nb5Co7 cuboctahedra, edges with six equivalent Co(4)Nb3Co9 cuboctahedra,  a faceface with one Co(5)Nb6Co6 cuboctahedra, faces with nine equivalent Co(2)Nb2Co10 cuboctahedra, and faces with nine equivalent Co(1)Nb5Co7 cuboctahedra. In the fifth Co site, Co(5) is bonded to three equivalent Nb(1), three equivalent Nb(3), three equivalent Co(1), and three equivalent Co(3) atoms to form CoNb6Co6 cuboctahedra that share corners with three equivalent Co(5)Nb6Co6 cuboctahedra, corners with six equivalent Co(1)Nb5Co7 cuboctahedra, corners with six equivalent Co(3)Nb6Co6 cuboctahedra, edges with six equivalent Co(5)Nb6Co6 cuboctahedra,  a faceface with one Co(4)Nb3Co9 cuboctahedra, faces with nine equivalent Co(1)Nb5Co7 cuboctahedra, and faces with nine equivalent Co(3)Nb6Co6 cuboctahedra. In the sixth Co site, Co(6) is bonded in a 16-coordinate geometry to three equivalent Nb(2), one Co(6), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the seventh Co site, Co(6) is bonded in a 16-coordinate geometry to three equivalent Nb(2), one Co(6), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.733
_cell_length_b   4.736
_cell_length_c   15.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.025
_cell_angle_gamma   59.980
_symmetry_Int_Tables_number   1
_cell_volume   300.143
_cell_formula_units_Z   6
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  0.000  1.000  0.092  1.0
  Nb  Nb1  1  1.000  0.000  0.908  1.0
  Nb  Nb2  1  0.333  0.333  0.351  1.0
  Nb  Nb3  1  0.667  0.667  0.649  1.0
  Nb  Nb4  1  0.667  0.667  0.839  1.0
  Nb  Nb5  1  0.333  0.333  0.161  1.0
  Co  Co6  1  0.163  0.674  0.747  1.0
  Co  Co7  1  0.674  0.163  0.747  1.0
  Co  Co8  1  0.163  0.163  0.747  1.0
  Co  Co9  1  0.837  0.326  0.253  1.0
  Co  Co10  1  0.326  0.837  0.253  1.0
  Co  Co11  1  0.837  0.837  0.253  1.0
  Co  Co12  1  0.500  0.000  0.500  1.0
  Co  Co13  1  0.000  0.500  0.500  1.0
  Co  Co14  1  0.500  0.500  0.500  1.0
  Co  Co15  1  0.500  0.000  0.000  1.0
  Co  Co16  1  0.000  0.500  0.000  1.0
  Co  Co17  1  0.500  0.500  0.000  1.0
  Co  Co18  1  0.333  0.333  0.625  1.0
  Co  Co19  1  0.667  0.667  0.375  1.0
  Co  Co20  1  0.667  0.667  0.128  1.0
  Co  Co21  1  0.333  0.333  0.872  1.0
  Co  Co22  1  0.000  1.000  0.587  1.0
  Co  Co23  1  1.000  0.000  0.413  1.0
[/CIF]
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The material described by NbCo3 crystallizes in the trigonal P-3m1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Co(1), three equivalent Co(5), and six equivalent Co(3) atoms. In the second Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Co(1), three equivalent Co(5), and six equivalent Co(3) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Co(2), three equivalent Co(4), three equivalent Co(6), and six equivalent Co(1) atoms. In the fourth Nb site, Nb(3) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Co(3), three equivalent Co(5), and six equivalent Co(1) atoms. There are seven inequivalent Co sites. In the first Co site, Co(1) is bonded to one Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Co(4), one Co(5), one Co(6), and four equivalent Co(1) atoms to form distorted CoNb5Co7 cuboctahedra that share corners with two equivalent Co(4)Nb3Co9 cuboctahedra, corners with two equivalent Co(5)Nb6Co6 cuboctahedra, corners with four equivalent Co(1)Nb5Co7 cuboctahedra, corners with five equivalent Co(2)Nb2Co10 cuboctahedra, corners with five equivalent Co(3)Nb6Co6 cuboctahedra, edges with two equivalent Co(2)Nb2Co10 cuboctahedra, edges with two equivalent Co(1)Nb5Co7 cuboctahedra, edges with two equivalent Co(3)Nb6Co6 cuboctahedra, faces with two equivalent Co(2)Nb2Co10 cuboctahedra, faces with two equivalent Co(3)Nb6Co6 cuboctahedra, faces with three equivalent Co(4)Nb3Co9 cuboctahedra, faces with three equivalent Co(5)Nb6Co6 cuboctahedra, and faces with eight equivalent Co(1)Nb5Co7 cuboctahedra. In the second Co site, Co(2) is bonded to two equivalent Nb(2); two equivalent Co(4); four equivalent Co(2); and four Co(6,6) atoms to form distorted CoNb2Co10 cuboctahedra that share corners with four equivalent Co(2)Nb2Co10 cuboctahedra, corners with four equivalent Co(4)Nb3Co9 cuboctahedra, corners with ten equivalent Co(1)Nb5Co7 cuboctahedra, edges with two equivalent Co(2)Nb2Co10 cuboctahedra, edges with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with six equivalent Co(4)Nb3Co9 cuboctahedra, and faces with eight equivalent Co(2)Nb2Co10 cuboctahedra. In the third Co site, Co(3) is bonded to two equivalent Nb(3); four Nb(1,1); two equivalent Co(5); and four equivalent Co(3) atoms to form CoNb6Co6 cuboctahedra that share corners with four equivalent Co(3)Nb6Co6 cuboctahedra, corners with four equivalent Co(5)Nb6Co6 cuboctahedra, corners with ten equivalent Co(1)Nb5Co7 cuboctahedra, edges with two equivalent Co(3)Nb6Co6 cuboctahedra, edges with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with four equivalent Co(1)Nb5Co7 cuboctahedra, faces with six equivalent Co(5)Nb6Co6 cuboctahedra, and faces with eight equivalent Co(3)Nb6Co6 cuboctahedra. In the fourth Co site, Co(4) is bonded to three equivalent Nb(2), three equivalent Co(1), three equivalent Co(2), and three equivalent Co(6) atoms to form distorted CoNb3Co9 cuboctahedra that share corners with three equivalent Co(4)Nb3Co9 cuboctahedra, corners with six equivalent Co(2)Nb2Co10 cuboctahedra, corners with six equivalent Co(1)Nb5Co7 cuboctahedra, edges with six equivalent Co(4)Nb3Co9 cuboctahedra,  a faceface with one Co(5)Nb6Co6 cuboctahedra, faces with nine equivalent Co(2)Nb2Co10 cuboctahedra, and faces with nine equivalent Co(1)Nb5Co7 cuboctahedra. In the fifth Co site, Co(5) is bonded to three equivalent Nb(1), three equivalent Nb(3), three equivalent Co(1), and three equivalent Co(3) atoms to form CoNb6Co6 cuboctahedra that share corners with three equivalent Co(5)Nb6Co6 cuboctahedra, corners with six equivalent Co(1)Nb5Co7 cuboctahedra, corners with six equivalent Co(3)Nb6Co6 cuboctahedra, edges with six equivalent Co(5)Nb6Co6 cuboctahedra,  a faceface with one Co(4)Nb3Co9 cuboctahedra, faces with nine equivalent Co(1)Nb5Co7 cuboctahedra, and faces with nine equivalent Co(3)Nb6Co6 cuboctahedra. In the sixth Co site, Co(6) is bonded in a 16-coordinate geometry to three equivalent Nb(2), one Co(6), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. In the seventh Co site, Co(6) is bonded in a 16-coordinate geometry to three equivalent Nb(2), one Co(6), three equivalent Co(1), three equivalent Co(4), and six equivalent Co(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.733
_cell_length_b   4.736
_cell_length_c   15.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.025
_cell_angle_gamma   59.980
_symmetry_Int_Tables_number   1
_cell_volume   300.143
_cell_formula_units_Z   6
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  0.000  1.000  0.092  1.0
  Nb  Nb1  1  1.000  0.000  0.908  1.0
  Nb  Nb2  1  0.333  0.333  0.351  1.0
  Nb  Nb3  1  0.667  0.667  0.649  1.0
  Nb  Nb4  1  0.667  0.667  0.839  1.0
  Nb  Nb5  1  0.333  0.333  0.161  1.0
  Co  Co6  1  0.163  0.674  0.747  1.0
  Co  Co7  1  0.674  0.163  0.747  1.0
  Co  Co8  1  0.163  0.163  0.747  1.0
  Co  Co9  1  0.837  0.326  0.253  1.0
  Co  Co10  1  0.326  0.837  0.253  1.0
  Co  Co11  1  0.837  0.837  0.253  1.0
  Co  Co12  1  0.500  0.000  0.500  1.0
  Co  Co13  1  0.000  0.500  0.500  1.0
  Co  Co14  1  0.500  0.500  0.500  1.0
  Co  Co15  1  0.500  0.000  0.000  1.0
  Co  Co16  1  0.000  0.500  0.000  1.0
  Co  Co17  1  0.500  0.500  0.000  1.0
  Co  Co18  1  0.333  0.333  0.625  1.0
  Co  Co19  1  0.667  0.667  0.375  1.0
  Co  Co20  1  0.667  0.667  0.128  1.0
  Co  Co21  1  0.333  0.333  0.872  1.0
  Co  Co22  1  0.000  1.000  0.587  1.0
  Co  Co23  1  1.000  0.000  0.413  1.0
[/CIF]
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