The material structure described by NiBPO6 crystallizes in the trigonal P3_121 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one B(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. is represented by the CIF file [CIF]
data_NiBPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.416
_cell_length_b   7.416
_cell_length_c   12.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   612.457
_cell_formula_units_Z   6
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  0.000  0.865  0.667  1.0
  Ni  Ni1  1  0.865  0.000  0.333  1.0
  Ni  Ni2  1  0.135  0.135  0.000  1.0
  Ni  Ni3  1  0.000  0.763  0.167  1.0
  Ni  Ni4  1  0.763  0.000  0.833  1.0
  Ni  Ni5  1  0.237  0.237  0.500  1.0
  B  B6  1  0.442  0.748  0.450  1.0
  B  B7  1  0.306  0.558  0.116  1.0
  B  B8  1  0.252  0.694  0.783  1.0
  B  B9  1  0.558  0.306  0.884  1.0
  B  B10  1  0.748  0.442  0.550  1.0
  B  B11  1  0.694  0.252  0.217  1.0
  P  P12  1  0.319  0.253  0.238  1.0
  P  P13  1  0.934  0.681  0.905  1.0
  P  P14  1  0.747  0.066  0.571  1.0
  P  P15  1  0.681  0.934  0.095  1.0
  P  P16  1  0.253  0.319  0.762  1.0
  P  P17  1  0.066  0.747  0.429  1.0
  O  O18  1  0.200  0.655  0.168  1.0
  O  O19  1  0.455  0.800  0.835  1.0
  O  O20  1  0.345  0.545  0.501  1.0
  O  O21  1  0.800  0.455  0.165  1.0
  O  O22  1  0.655  0.200  0.832  1.0
  O  O23  1  0.545  0.345  0.499  1.0
  O  O24  1  0.524  0.258  0.274  1.0
  O  O25  1  0.734  0.476  0.941  1.0
  O  O26  1  0.742  0.266  0.607  1.0
  O  O27  1  0.476  0.734  0.059  1.0
  O  O28  1  0.258  0.524  0.726  1.0
  O  O29  1  0.266  0.742  0.393  1.0
  O  O30  1  0.117  0.913  0.512  1.0
  O  O31  1  0.796  0.883  0.179  1.0
  O  O32  1  0.087  0.204  0.846  1.0
  O  O33  1  0.883  0.796  0.821  1.0
  O  O34  1  0.913  0.117  0.488  1.0
  O  O35  1  0.204  0.087  0.154  1.0
  O  O36  1  0.977  0.788  0.330  1.0
  O  O37  1  0.811  0.023  0.996  1.0
  O  O38  1  0.212  0.189  0.663  1.0
  O  O39  1  0.023  0.811  0.004  1.0
  O  O40  1  0.788  0.977  0.670  1.0
  O  O41  1  0.189  0.212  0.337  1.0
  O  O42  1  0.768  0.589  0.629  1.0
  O  O43  1  0.821  0.232  0.295  1.0
  O  O44  1  0.411  0.179  0.962  1.0
  O  O45  1  0.232  0.821  0.705  1.0
  O  O46  1  0.589  0.768  0.371  1.0
  O  O47  1  0.179  0.411  0.038  1.0
  O  O48  1  0.915  0.526  0.472  1.0
  O  O49  1  0.610  0.085  0.139  1.0
  O  O50  1  0.474  0.390  0.806  1.0
  O  O51  1  0.085  0.610  0.861  1.0
  O  O52  1  0.526  0.915  0.528  1.0
  O  O53  1  0.390  0.474  0.194  1.0
[/CIF]
.
The material structure described by NiBPO6 crystallizes in the trigonal P3_121 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. B(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form BO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-48°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are six inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. In the second O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one B(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one B(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(1) atom. is represented by the CIF file [CIF]
data_NiBPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.416
_cell_length_b   7.416
_cell_length_c   12.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   612.457
_cell_formula_units_Z   6
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  0.000  0.865  0.667  1.0
  Ni  Ni1  1  0.865  0.000  0.333  1.0
  Ni  Ni2  1  0.135  0.135  0.000  1.0
  Ni  Ni3  1  0.000  0.763  0.167  1.0
  Ni  Ni4  1  0.763  0.000  0.833  1.0
  Ni  Ni5  1  0.237  0.237  0.500  1.0
  B  B6  1  0.442  0.748  0.450  1.0
  B  B7  1  0.306  0.558  0.116  1.0
  B  B8  1  0.252  0.694  0.783  1.0
  B  B9  1  0.558  0.306  0.884  1.0
  B  B10  1  0.748  0.442  0.550  1.0
  B  B11  1  0.694  0.252  0.217  1.0
  P  P12  1  0.319  0.253  0.238  1.0
  P  P13  1  0.934  0.681  0.905  1.0
  P  P14  1  0.747  0.066  0.571  1.0
  P  P15  1  0.681  0.934  0.095  1.0
  P  P16  1  0.253  0.319  0.762  1.0
  P  P17  1  0.066  0.747  0.429  1.0
  O  O18  1  0.200  0.655  0.168  1.0
  O  O19  1  0.455  0.800  0.835  1.0
  O  O20  1  0.345  0.545  0.501  1.0
  O  O21  1  0.800  0.455  0.165  1.0
  O  O22  1  0.655  0.200  0.832  1.0
  O  O23  1  0.545  0.345  0.499  1.0
  O  O24  1  0.524  0.258  0.274  1.0
  O  O25  1  0.734  0.476  0.941  1.0
  O  O26  1  0.742  0.266  0.607  1.0
  O  O27  1  0.476  0.734  0.059  1.0
  O  O28  1  0.258  0.524  0.726  1.0
  O  O29  1  0.266  0.742  0.393  1.0
  O  O30  1  0.117  0.913  0.512  1.0
  O  O31  1  0.796  0.883  0.179  1.0
  O  O32  1  0.087  0.204  0.846  1.0
  O  O33  1  0.883  0.796  0.821  1.0
  O  O34  1  0.913  0.117  0.488  1.0
  O  O35  1  0.204  0.087  0.154  1.0
  O  O36  1  0.977  0.788  0.330  1.0
  O  O37  1  0.811  0.023  0.996  1.0
  O  O38  1  0.212  0.189  0.663  1.0
  O  O39  1  0.023  0.811  0.004  1.0
  O  O40  1  0.788  0.977  0.670  1.0
  O  O41  1  0.189  0.212  0.337  1.0
  O  O42  1  0.768  0.589  0.629  1.0
  O  O43  1  0.821  0.232  0.295  1.0
  O  O44  1  0.411  0.179  0.962  1.0
  O  O45  1  0.232  0.821  0.705  1.0
  O  O46  1  0.589  0.768  0.371  1.0
  O  O47  1  0.179  0.411  0.038  1.0
  O  O48  1  0.915  0.526  0.472  1.0
  O  O49  1  0.610  0.085  0.139  1.0
  O  O50  1  0.474  0.390  0.806  1.0
  O  O51  1  0.085  0.610  0.861  1.0
  O  O52  1  0.526  0.915  0.528  1.0
  O  O53  1  0.390  0.474  0.194  1.0
[/CIF]
.