The crystal structure described by NiBiP2O9 crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. Bi(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(7), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the second P site, P(2) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and  an edgeedge with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Bi(1) and one P(2) atom. In the second O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the third O site, O(6) is bonded in an L-shaped geometry to one Bi(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(7) is bonded in a linear geometry to one Bi(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiBiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.584
_cell_length_b   8.048
_cell_length_c   14.356
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   760.662
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.750  0.342  0.875  1.0
  Bi  Bi5  1  0.250  0.658  0.125  1.0
  Bi  Bi6  1  0.250  0.842  0.625  1.0
  Bi  Bi7  1  0.750  0.158  0.375  1.0
  P  P8  1  0.250  0.341  0.939  1.0
  P  P9  1  0.750  0.659  0.061  1.0
  P  P10  1  0.750  0.841  0.561  1.0
  P  P11  1  0.250  0.159  0.439  1.0
  P  P12  1  0.750  0.393  0.680  1.0
  P  P13  1  0.250  0.607  0.320  1.0
  P  P14  1  0.250  0.893  0.820  1.0
  P  P15  1  0.750  0.107  0.180  1.0
  O  O16  1  0.054  0.591  0.378  1.0
  O  O17  1  0.554  0.409  0.622  1.0
  O  O18  1  0.946  0.091  0.122  1.0
  O  O19  1  0.446  0.909  0.878  1.0
  O  O20  1  0.946  0.409  0.622  1.0
  O  O21  1  0.446  0.591  0.378  1.0
  O  O22  1  0.054  0.909  0.878  1.0
  O  O23  1  0.554  0.091  0.122  1.0
  O  O24  1  0.250  0.335  0.480  1.0
  O  O25  1  0.750  0.665  0.520  1.0
  O  O26  1  0.750  0.835  0.020  1.0
  O  O27  1  0.250  0.165  0.980  1.0
  O  O28  1  0.750  0.129  0.954  1.0
  O  O29  1  0.250  0.871  0.046  1.0
  O  O30  1  0.250  0.629  0.546  1.0
  O  O31  1  0.750  0.371  0.454  1.0
  O  O32  1  0.750  0.224  0.736  1.0
  O  O33  1  0.250  0.776  0.264  1.0
  O  O34  1  0.250  0.724  0.764  1.0
  O  O35  1  0.750  0.276  0.236  1.0
  O  O36  1  0.430  0.133  0.370  1.0
  O  O37  1  0.930  0.867  0.630  1.0
  O  O38  1  0.570  0.633  0.130  1.0
  O  O39  1  0.070  0.367  0.870  1.0
  O  O40  1  0.570  0.867  0.630  1.0
  O  O41  1  0.070  0.133  0.370  1.0
  O  O42  1  0.430  0.367  0.870  1.0
  O  O43  1  0.930  0.633  0.130  1.0
  O  O44  1  0.750  0.976  0.264  1.0
  O  O45  1  0.250  0.024  0.736  1.0
  O  O46  1  0.250  0.476  0.236  1.0
  O  O47  1  0.750  0.524  0.764  1.0
  O  O48  1  0.750  0.974  0.484  1.0
  O  O49  1  0.250  0.026  0.516  1.0
  O  O50  1  0.250  0.474  0.016  1.0
  O  O51  1  0.750  0.526  0.984  1.0
[/CIF]
.
The crystal structure described by NiBiP2O9 crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. Bi(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(7), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the second P site, P(2) is bonded to one O(4), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and  an edgeedge with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a distorted L-shaped geometry to one Bi(1) and one P(2) atom. In the second O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the third O site, O(6) is bonded in an L-shaped geometry to one Bi(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(7) is bonded in a linear geometry to one Bi(1) and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiBiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.584
_cell_length_b   8.048
_cell_length_c   14.356
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   760.662
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.500  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Bi  Bi4  1  0.750  0.342  0.875  1.0
  Bi  Bi5  1  0.250  0.658  0.125  1.0
  Bi  Bi6  1  0.250  0.842  0.625  1.0
  Bi  Bi7  1  0.750  0.158  0.375  1.0
  P  P8  1  0.250  0.341  0.939  1.0
  P  P9  1  0.750  0.659  0.061  1.0
  P  P10  1  0.750  0.841  0.561  1.0
  P  P11  1  0.250  0.159  0.439  1.0
  P  P12  1  0.750  0.393  0.680  1.0
  P  P13  1  0.250  0.607  0.320  1.0
  P  P14  1  0.250  0.893  0.820  1.0
  P  P15  1  0.750  0.107  0.180  1.0
  O  O16  1  0.054  0.591  0.378  1.0
  O  O17  1  0.554  0.409  0.622  1.0
  O  O18  1  0.946  0.091  0.122  1.0
  O  O19  1  0.446  0.909  0.878  1.0
  O  O20  1  0.946  0.409  0.622  1.0
  O  O21  1  0.446  0.591  0.378  1.0
  O  O22  1  0.054  0.909  0.878  1.0
  O  O23  1  0.554  0.091  0.122  1.0
  O  O24  1  0.250  0.335  0.480  1.0
  O  O25  1  0.750  0.665  0.520  1.0
  O  O26  1  0.750  0.835  0.020  1.0
  O  O27  1  0.250  0.165  0.980  1.0
  O  O28  1  0.750  0.129  0.954  1.0
  O  O29  1  0.250  0.871  0.046  1.0
  O  O30  1  0.250  0.629  0.546  1.0
  O  O31  1  0.750  0.371  0.454  1.0
  O  O32  1  0.750  0.224  0.736  1.0
  O  O33  1  0.250  0.776  0.264  1.0
  O  O34  1  0.250  0.724  0.764  1.0
  O  O35  1  0.750  0.276  0.236  1.0
  O  O36  1  0.430  0.133  0.370  1.0
  O  O37  1  0.930  0.867  0.630  1.0
  O  O38  1  0.570  0.633  0.130  1.0
  O  O39  1  0.070  0.367  0.870  1.0
  O  O40  1  0.570  0.867  0.630  1.0
  O  O41  1  0.070  0.133  0.370  1.0
  O  O42  1  0.430  0.367  0.870  1.0
  O  O43  1  0.930  0.633  0.130  1.0
  O  O44  1  0.750  0.976  0.264  1.0
  O  O45  1  0.250  0.024  0.736  1.0
  O  O46  1  0.250  0.476  0.236  1.0
  O  O47  1  0.750  0.524  0.764  1.0
  O  O48  1  0.750  0.974  0.484  1.0
  O  O49  1  0.250  0.026  0.516  1.0
  O  O50  1  0.250  0.474  0.016  1.0
  O  O51  1  0.750  0.526  0.984  1.0
[/CIF]
.