The material described by Nb5Si3P crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to five equivalent Si(1) and two equivalent P(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms. P(1) is bonded to six equivalent Nb(2) atoms to form face-sharing PNb6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb5Si3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   7.755
_cell_length_c   5.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   285.403
_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  0.667  0.333  0.000  1.0
  Nb  Nb1  1  0.333  0.667  0.000  1.0
  Nb  Nb2  1  0.333  0.667  0.500  1.0
  Nb  Nb3  1  0.667  0.333  0.500  1.0
  Nb  Nb4  1  0.737  0.737  0.750  1.0
  Nb  Nb5  1  0.263  0.000  0.750  1.0
  Nb  Nb6  1  0.000  0.263  0.750  1.0
  Nb  Nb7  1  0.263  0.263  0.250  1.0
  Nb  Nb8  1  0.737  0.000  0.250  1.0
  Nb  Nb9  1  0.000  0.737  0.250  1.0
  Si  Si10  1  0.400  0.400  0.750  1.0
  Si  Si11  1  0.600  0.000  0.750  1.0
  Si  Si12  1  0.000  0.600  0.750  1.0
  Si  Si13  1  0.600  0.600  0.250  1.0
  Si  Si14  1  0.400  0.000  0.250  1.0
  Si  Si15  1  0.000  0.400  0.250  1.0
  P  P16  1  0.000  0.000  0.000  1.0
  P  P17  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Nb5Si3P crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to five equivalent Si(1) and two equivalent P(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms. P(1) is bonded to six equivalent Nb(2) atoms to form face-sharing PNb6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb5Si3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.755
_cell_length_b   7.755
_cell_length_c   5.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   285.403
_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  0.667  0.333  0.000  1.0
  Nb  Nb1  1  0.333  0.667  0.000  1.0
  Nb  Nb2  1  0.333  0.667  0.500  1.0
  Nb  Nb3  1  0.667  0.333  0.500  1.0
  Nb  Nb4  1  0.737  0.737  0.750  1.0
  Nb  Nb5  1  0.263  0.000  0.750  1.0
  Nb  Nb6  1  0.000  0.263  0.750  1.0
  Nb  Nb7  1  0.263  0.263  0.250  1.0
  Nb  Nb8  1  0.737  0.000  0.250  1.0
  Nb  Nb9  1  0.000  0.737  0.250  1.0
  Si  Si10  1  0.400  0.400  0.750  1.0
  Si  Si11  1  0.600  0.000  0.750  1.0
  Si  Si12  1  0.000  0.600  0.750  1.0
  Si  Si13  1  0.600  0.600  0.250  1.0
  Si  Si14  1  0.400  0.000  0.250  1.0
  Si  Si15  1  0.000  0.400  0.250  1.0
  P  P16  1  0.000  0.000  0.000  1.0
  P  P17  1  0.000  0.000  0.500  1.0
[/CIF]
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