The material described by Nb7P4 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to two equivalent P(1) and three equivalent P(4) atoms. In the second Nb site, Nb(2) is bonded to one P(1), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted edge, corner, and face-sharing NbP5 trigonal bipyramids. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to two equivalent P(2) and three equivalent P(3) atoms. In the fourth Nb site, Nb(4) is bonded to one P(1), two equivalent P(2), and two equivalent P(4) atoms to form a mixture of distorted edge, corner, and face-sharing NbP5 trigonal bipyramids. In the fifth Nb site, Nb(5) is bonded in a 4-coordinate geometry to one P(2), one P(4), and two equivalent P(3) atoms. In the sixth Nb site, Nb(6) is bonded in a 4-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(4) atoms. In the seventh Nb site, Nb(7) is bonded in a square co-planar geometry to two equivalent P(2) and two equivalent P(3) atoms. In the eighth Nb site, Nb(8) is bonded in a distorted square co-planar geometry to two equivalent P(1) and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to one Nb(6), one Nb(7), two equivalent Nb(2), two equivalent Nb(5), and three equivalent Nb(3) atoms. In the second P site, P(4) is bonded in a 9-coordinate geometry to one Nb(5), one Nb(8), two equivalent Nb(4), two equivalent Nb(6), and three equivalent Nb(1) atoms. In the third P site, P(1) is bonded to one Nb(2), one Nb(4), one Nb(8), two equivalent Nb(1), and two equivalent Nb(6) atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fourth P site, P(2) is bonded in a 8-coordinate geometry to one Nb(5), one Nb(7), two equivalent Nb(2), two equivalent Nb(3), and two equivalent Nb(4) atoms. is represented by the CIF file [CIF]
data_Nb7P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.462
_cell_length_b   7.720
_cell_length_c   13.939
_cell_angle_alpha   104.431
_cell_angle_beta   90.000
_cell_angle_gamma   102.957
_symmetry_Int_Tables_number   1
_cell_volume   350.968
_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  0.338  0.675  0.028  1.0
  Nb  Nb1  1  0.662  0.325  0.972  1.0
  Nb  Nb2  1  0.004  0.008  0.666  1.0
  Nb  Nb3  1  0.996  0.992  0.334  1.0
  Nb  Nb4  1  0.174  0.349  0.541  1.0
  Nb  Nb5  1  0.826  0.651  0.459  1.0
  Nb  Nb6  1  0.790  0.580  0.200  1.0
  Nb  Nb7  1  0.210  0.420  0.800  1.0
  Nb  Nb8  1  0.805  0.610  0.688  1.0
  Nb  Nb9  1  0.195  0.390  0.312  1.0
  Nb  Nb10  1  0.568  0.136  0.172  1.0
  Nb  Nb11  1  0.432  0.864  0.828  1.0
  Nb  Nb12  1  0.500  0.000  0.500  1.0
  Nb  Nb13  1  0.000  0.000  0.000  1.0
  P  P14  1  0.936  0.871  0.150  1.0
  P  P15  1  0.064  0.129  0.850  1.0
  P  P16  1  0.631  0.261  0.664  1.0
  P  P17  1  0.369  0.739  0.336  1.0
  P  P18  1  0.626  0.252  0.398  1.0
  P  P19  1  0.374  0.748  0.602  1.0
  P  P20  1  0.826  0.652  0.888  1.0
  P  P21  1  0.174  0.348  0.112  1.0
[/CIF]
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The material described by Nb7P4 crystallizes in the monoclinic C2/m space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to two equivalent P(1) and three equivalent P(4) atoms. In the second Nb site, Nb(2) is bonded to one P(1), two equivalent P(2), and two equivalent P(3) atoms to form a mixture of distorted edge, corner, and face-sharing NbP5 trigonal bipyramids. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to two equivalent P(2) and three equivalent P(3) atoms. In the fourth Nb site, Nb(4) is bonded to one P(1), two equivalent P(2), and two equivalent P(4) atoms to form a mixture of distorted edge, corner, and face-sharing NbP5 trigonal bipyramids. In the fifth Nb site, Nb(5) is bonded in a 4-coordinate geometry to one P(2), one P(4), and two equivalent P(3) atoms. In the sixth Nb site, Nb(6) is bonded in a 4-coordinate geometry to one P(3), two equivalent P(1), and two equivalent P(4) atoms. In the seventh Nb site, Nb(7) is bonded in a square co-planar geometry to two equivalent P(2) and two equivalent P(3) atoms. In the eighth Nb site, Nb(8) is bonded in a distorted square co-planar geometry to two equivalent P(1) and two equivalent P(4) atoms. There are four inequivalent P sites. In the first P site, P(3) is bonded in a 9-coordinate geometry to one Nb(6), one Nb(7), two equivalent Nb(2), two equivalent Nb(5), and three equivalent Nb(3) atoms. In the second P site, P(4) is bonded in a 9-coordinate geometry to one Nb(5), one Nb(8), two equivalent Nb(4), two equivalent Nb(6), and three equivalent Nb(1) atoms. In the third P site, P(1) is bonded to one Nb(2), one Nb(4), one Nb(8), two equivalent Nb(1), and two equivalent Nb(6) atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fourth P site, P(2) is bonded in a 8-coordinate geometry to one Nb(5), one Nb(7), two equivalent Nb(2), two equivalent Nb(3), and two equivalent Nb(4) atoms. is represented by the CIF file [CIF]
data_Nb7P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.462
_cell_length_b   7.720
_cell_length_c   13.939
_cell_angle_alpha   104.431
_cell_angle_beta   90.000
_cell_angle_gamma   102.957
_symmetry_Int_Tables_number   1
_cell_volume   350.968
_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  0.338  0.675  0.028  1.0
  Nb  Nb1  1  0.662  0.325  0.972  1.0
  Nb  Nb2  1  0.004  0.008  0.666  1.0
  Nb  Nb3  1  0.996  0.992  0.334  1.0
  Nb  Nb4  1  0.174  0.349  0.541  1.0
  Nb  Nb5  1  0.826  0.651  0.459  1.0
  Nb  Nb6  1  0.790  0.580  0.200  1.0
  Nb  Nb7  1  0.210  0.420  0.800  1.0
  Nb  Nb8  1  0.805  0.610  0.688  1.0
  Nb  Nb9  1  0.195  0.390  0.312  1.0
  Nb  Nb10  1  0.568  0.136  0.172  1.0
  Nb  Nb11  1  0.432  0.864  0.828  1.0
  Nb  Nb12  1  0.500  0.000  0.500  1.0
  Nb  Nb13  1  0.000  0.000  0.000  1.0
  P  P14  1  0.936  0.871  0.150  1.0
  P  P15  1  0.064  0.129  0.850  1.0
  P  P16  1  0.631  0.261  0.664  1.0
  P  P17  1  0.369  0.739  0.336  1.0
  P  P18  1  0.626  0.252  0.398  1.0
  P  P19  1  0.374  0.748  0.602  1.0
  P  P20  1  0.826  0.652  0.888  1.0
  P  P21  1  0.174  0.348  0.112  1.0
[/CIF]
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