The material described by NbPHO5 crystallizes in the triclinic P-1 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 H(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(2), one O(3), one O(4), and one O(5) atom. H(1) is bonded in a single-bond geometry to one Nb(1) and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), one H(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nb(1) and one P(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Nb(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nb(2), one P(1), and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nb(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.451
_cell_length_c   7.701
_cell_angle_alpha   109.698
_cell_angle_beta   105.626
_cell_angle_gamma   97.421
_symmetry_Int_Tables_number   1
_cell_volume   198.184
_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  0.000  0.000  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.328  0.648  0.228  1.0
  P  P3  1  0.672  0.352  0.772  1.0
  H  H4  1  0.637  0.977  0.334  1.0
  H  H5  1  0.363  0.023  0.666  1.0
  O  O6  1  0.161  0.969  0.718  1.0
  O  O7  1  0.279  0.800  0.376  1.0
  O  O8  1  0.723  0.648  0.659  1.0
  O  O9  1  0.624  0.753  0.077  1.0
  O  O10  1  0.129  0.689  0.122  1.0
  O  O11  1  0.871  0.311  0.878  1.0
  O  O12  1  0.376  0.247  0.923  1.0
  O  O13  1  0.277  0.352  0.341  1.0
  O  O14  1  0.721  0.200  0.624  1.0
  O  O15  1  0.839  0.031  0.282  1.0
[/CIF]
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The material described by NbPHO5 crystallizes in the triclinic P-1 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 H(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded in a hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(2), one O(3), one O(4), and one O(5) atom. H(1) is bonded in a single-bond geometry to one Nb(1) and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), one H(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Nb(1) and one P(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Nb(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nb(2), one P(1), and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nb(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.451
_cell_length_c   7.701
_cell_angle_alpha   109.698
_cell_angle_beta   105.626
_cell_angle_gamma   97.421
_symmetry_Int_Tables_number   1
_cell_volume   198.184
_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  0.000  0.000  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.328  0.648  0.228  1.0
  P  P3  1  0.672  0.352  0.772  1.0
  H  H4  1  0.637  0.977  0.334  1.0
  H  H5  1  0.363  0.023  0.666  1.0
  O  O6  1  0.161  0.969  0.718  1.0
  O  O7  1  0.279  0.800  0.376  1.0
  O  O8  1  0.723  0.648  0.659  1.0
  O  O9  1  0.624  0.753  0.077  1.0
  O  O10  1  0.129  0.689  0.122  1.0
  O  O11  1  0.871  0.311  0.878  1.0
  O  O12  1  0.376  0.247  0.923  1.0
  O  O13  1  0.277  0.352  0.341  1.0
  O  O14  1  0.721  0.200  0.624  1.0
  O  O15  1  0.839  0.031  0.282  1.0
[/CIF]
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