The material structure described by Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Ni(2)O5 trigonal bipyramids, and edges with two equivalent P(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(13), one O(2), one O(7), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-67°. In the third Ni site, Ni(3) is bonded to one O(1), one O(12), one O(13), one O(9), and two equivalent O(11) atoms to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Ni(3)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the second P site, P(2) is bonded to one O(13), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-67°. In the third P site, P(3) is bonded to one O(14), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ni(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Ni(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(4) atom. is represented by the CIF file [CIF]
data_Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   8.509
_cell_length_c   9.993
_cell_angle_alpha   108.550
_cell_angle_beta   93.165
_cell_angle_gamma   91.893
_symmetry_Int_Tables_number   1
_cell_volume   509.672
_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
  Ni  Ni0  1  0.000  0.500  0.500  1.0
  Ni  Ni1  1  0.299  0.897  0.631  1.0
  Ni  Ni2  1  0.354  0.879  0.060  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.646  0.121  0.940  1.0
  Ni  Ni5  1  0.701  0.103  0.369  1.0
  P  P6  1  0.158  0.201  0.006  1.0
  P  P7  1  0.188  0.176  0.303  1.0
  P  P8  1  0.272  0.550  0.723  1.0
  P  P9  1  0.481  0.748  0.317  1.0
  P  P10  1  0.519  0.252  0.683  1.0
  P  P11  1  0.728  0.450  0.277  1.0
  P  P12  1  0.812  0.824  0.697  1.0
  P  P13  1  0.842  0.799  0.994  1.0
  O  O14  1  0.048  0.859  0.082  1.0
  O  O15  1  0.014  0.083  0.352  1.0
  O  O16  1  0.057  0.449  0.679  1.0
  O  O17  1  0.098  0.213  0.164  1.0
  O  O18  1  0.236  0.371  0.006  1.0
  O  O19  1  0.225  0.346  0.415  1.0
  O  O20  1  0.264  0.661  0.629  1.0
  O  O21  1  0.313  0.813  0.419  1.0
  O  O22  1  0.330  0.635  0.881  1.0
  O  O23  1  0.323  0.133  0.643  1.0
  O  O24  1  0.331  0.071  0.966  1.0
  O  O25  1  0.410  0.706  0.158  1.0
  O  O26  1  0.390  0.082  0.264  1.0
  O  O27  1  0.461  0.429  0.670  1.0
  O  O28  1  0.539  0.571  0.330  1.0
  O  O29  1  0.610  0.918  0.736  1.0
  O  O30  1  0.590  0.294  0.842  1.0
  O  O31  1  0.669  0.929  0.034  1.0
  O  O32  1  0.677  0.867  0.357  1.0
  O  O33  1  0.670  0.365  0.119  1.0
  O  O34  1  0.687  0.187  0.581  1.0
  O  O35  1  0.736  0.339  0.371  1.0
  O  O36  1  0.775  0.654  0.585  1.0
  O  O37  1  0.764  0.629  0.994  1.0
  O  O38  1  0.902  0.787  0.836  1.0
  O  O39  1  0.943  0.551  0.321  1.0
  O  O40  1  0.986  0.917  0.648  1.0
  O  O41  1  0.952  0.141  0.918  1.0
[/CIF]
.
The material structure described by Ni3(P2O7)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Ni(2)O5 trigonal bipyramids, and edges with two equivalent P(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(10), one O(13), one O(2), one O(7), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-67°. In the third Ni site, Ni(3) is bonded to one O(1), one O(12), one O(13), one O(9), and two equivalent O(11) atoms to form NiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Ni(4)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Ni(3)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the second P site, P(2) is bonded to one O(13), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-67°. In the third P site, P(3) is bonded to one O(14), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Ni(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ni(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Ni(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(4) atom. is represented by the CIF file [CIF]
data_Ni3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   8.509
_cell_length_c   9.993
_cell_angle_alpha   108.550
_cell_angle_beta   93.165
_cell_angle_gamma   91.893
_symmetry_Int_Tables_number   1
_cell_volume   509.672
_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
  Ni  Ni0  1  0.000  0.500  0.500  1.0
  Ni  Ni1  1  0.299  0.897  0.631  1.0
  Ni  Ni2  1  0.354  0.879  0.060  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.646  0.121  0.940  1.0
  Ni  Ni5  1  0.701  0.103  0.369  1.0
  P  P6  1  0.158  0.201  0.006  1.0
  P  P7  1  0.188  0.176  0.303  1.0
  P  P8  1  0.272  0.550  0.723  1.0
  P  P9  1  0.481  0.748  0.317  1.0
  P  P10  1  0.519  0.252  0.683  1.0
  P  P11  1  0.728  0.450  0.277  1.0
  P  P12  1  0.812  0.824  0.697  1.0
  P  P13  1  0.842  0.799  0.994  1.0
  O  O14  1  0.048  0.859  0.082  1.0
  O  O15  1  0.014  0.083  0.352  1.0
  O  O16  1  0.057  0.449  0.679  1.0
  O  O17  1  0.098  0.213  0.164  1.0
  O  O18  1  0.236  0.371  0.006  1.0
  O  O19  1  0.225  0.346  0.415  1.0
  O  O20  1  0.264  0.661  0.629  1.0
  O  O21  1  0.313  0.813  0.419  1.0
  O  O22  1  0.330  0.635  0.881  1.0
  O  O23  1  0.323  0.133  0.643  1.0
  O  O24  1  0.331  0.071  0.966  1.0
  O  O25  1  0.410  0.706  0.158  1.0
  O  O26  1  0.390  0.082  0.264  1.0
  O  O27  1  0.461  0.429  0.670  1.0
  O  O28  1  0.539  0.571  0.330  1.0
  O  O29  1  0.610  0.918  0.736  1.0
  O  O30  1  0.590  0.294  0.842  1.0
  O  O31  1  0.669  0.929  0.034  1.0
  O  O32  1  0.677  0.867  0.357  1.0
  O  O33  1  0.670  0.365  0.119  1.0
  O  O34  1  0.687  0.187  0.581  1.0
  O  O35  1  0.736  0.339  0.371  1.0
  O  O36  1  0.775  0.654  0.585  1.0
  O  O37  1  0.764  0.629  0.994  1.0
  O  O38  1  0.902  0.787  0.836  1.0
  O  O39  1  0.943  0.551  0.321  1.0
  O  O40  1  0.986  0.917  0.648  1.0
  O  O41  1  0.952  0.141  0.918  1.0
[/CIF]
.