The structure described by Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1) and four equivalent Ga(2) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Ga(1) and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Nb(2) and two equivalent Ga(1) atoms to form corner-sharing GaNb4Ga2 octahedra. The corner-sharing octahedra are not tilted. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to two equivalent Nb(1) and eight equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.889
_cell_length_b   7.889
_cell_length_c   7.889
_cell_angle_alpha   95.926
_cell_angle_beta   95.926
_cell_angle_gamma   142.513
_symmetry_Int_Tables_number   1
_cell_volume   282.926
_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  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.250  0.750  0.500  1.0
  Nb  Nb2  1  0.078  0.767  0.845  1.0
  Nb  Nb3  1  0.767  0.922  0.689  1.0
  Nb  Nb4  1  0.233  0.078  0.311  1.0
  Nb  Nb5  1  0.922  0.233  0.155  1.0
  Nb  Nb6  1  0.267  0.578  0.845  1.0
  Nb  Nb7  1  0.733  0.422  0.155  1.0
  Nb  Nb8  1  0.422  0.267  0.689  1.0
  Nb  Nb9  1  0.578  0.733  0.311  1.0
  Ga  Ga10  1  0.000  0.000  0.000  1.0
  Ga  Ga11  1  0.500  0.500  0.000  1.0
  Ga  Ga12  1  0.166  0.334  0.500  1.0
  Ga  Ga13  1  0.334  0.834  0.168  1.0
  Ga  Ga14  1  0.666  0.166  0.832  1.0
  Ga  Ga15  1  0.834  0.666  0.500  1.0
[/CIF]
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The structure described by Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1) and four equivalent Ga(2) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Ga(1) and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Nb(2) and two equivalent Ga(1) atoms to form corner-sharing GaNb4Ga2 octahedra. The corner-sharing octahedra are not tilted. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to two equivalent Nb(1) and eight equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.889
_cell_length_b   7.889
_cell_length_c   7.889
_cell_angle_alpha   95.926
_cell_angle_beta   95.926
_cell_angle_gamma   142.513
_symmetry_Int_Tables_number   1
_cell_volume   282.926
_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  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.250  0.750  0.500  1.0
  Nb  Nb2  1  0.078  0.767  0.845  1.0
  Nb  Nb3  1  0.767  0.922  0.689  1.0
  Nb  Nb4  1  0.233  0.078  0.311  1.0
  Nb  Nb5  1  0.922  0.233  0.155  1.0
  Nb  Nb6  1  0.267  0.578  0.845  1.0
  Nb  Nb7  1  0.733  0.422  0.155  1.0
  Nb  Nb8  1  0.422  0.267  0.689  1.0
  Nb  Nb9  1  0.578  0.733  0.311  1.0
  Ga  Ga10  1  0.000  0.000  0.000  1.0
  Ga  Ga11  1  0.500  0.500  0.000  1.0
  Ga  Ga12  1  0.166  0.334  0.500  1.0
  Ga  Ga13  1  0.334  0.834  0.168  1.0
  Ga  Ga14  1  0.666  0.166  0.832  1.0
  Ga  Ga15  1  0.834  0.666  0.500  1.0
[/CIF]
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