The material described by Ni3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(13), one O(14), one O(3), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(16), one O(2), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(3)O5 square pyramid. In the third Ni site, Ni(3) is bonded to one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-48°. In the second P site, P(2) is bonded to one O(12), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 36-52°. In the third P site, P(3) is bonded to one O(15), one O(16), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-47°. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ni(2), one Ni(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.810
_cell_length_c   10.354
_cell_angle_alpha   90.000
_cell_angle_beta   92.241
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.455
_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  0.001  0.002  0.255  1.0
  Ni  Ni1  1  0.998  0.987  0.746  1.0
  Ni  Ni2  1  0.502  0.487  0.504  1.0
  Ni  Ni3  1  0.499  0.502  0.995  1.0
  Ni  Ni4  1  0.401  0.865  0.450  1.0
  Ni  Ni5  1  0.099  0.365  0.800  1.0
  P  P6  1  0.198  0.186  0.010  1.0
  P  P7  1  0.314  0.706  0.736  1.0
  P  P8  1  0.302  0.686  0.240  1.0
  P  P9  1  0.698  0.293  0.761  1.0
  P  P10  1  0.682  0.306  0.257  1.0
  P  P11  1  0.818  0.806  0.993  1.0
  P  P12  1  0.186  0.206  0.514  1.0
  P  P13  1  0.802  0.793  0.489  1.0
  O  O14  1  0.543  0.368  0.159  1.0
  O  O15  1  0.957  0.868  0.091  1.0
  O  O16  1  0.945  0.845  0.588  1.0
  O  O17  1  0.870  0.818  0.352  1.0
  O  O18  1  0.830  0.444  0.267  1.0
  O  O19  1  0.887  0.802  0.855  1.0
  O  O20  1  0.053  0.153  0.902  1.0
  O  O21  1  0.047  0.147  0.415  1.0
  O  O22  1  0.103  0.201  0.651  1.0
  O  O23  1  0.154  0.583  0.733  1.0
  O  O24  1  0.132  0.186  0.148  1.0
  O  O25  1  0.159  0.550  0.224  1.0
  O  O26  1  0.241  0.884  0.762  1.0
  O  O27  1  0.265  0.364  0.958  1.0
  O  O28  1  0.235  0.864  0.292  1.0
  O  O29  1  0.259  0.384  0.488  1.0
  O  O30  1  0.346  0.083  0.517  1.0
  O  O31  1  0.397  0.701  0.599  1.0
  O  O32  1  0.341  0.050  0.026  1.0
  O  O33  1  0.774  0.142  0.217  1.0
  O  O34  1  0.453  0.647  0.835  1.0
  O  O35  1  0.447  0.653  0.348  1.0
  O  O36  1  0.555  0.345  0.662  1.0
  O  O37  1  0.854  0.421  0.762  1.0
  O  O38  1  0.630  0.318  0.898  1.0
  O  O39  1  0.670  0.944  0.983  1.0
  O  O40  1  0.613  0.302  0.395  1.0
  O  O41  1  0.646  0.921  0.488  1.0
  O  O42  1  0.745  0.608  0.513  1.0
  O  O43  1  0.755  0.108  0.737  1.0
  O  O44  1  0.726  0.642  0.033  1.0
  O  O45  1  0.368  0.686  0.102  1.0
[/CIF]
.
The material described by Ni3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(13), one O(14), one O(3), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ni(3)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(16), one O(2), one O(5), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Ni(3)O5 square pyramid. In the third Ni site, Ni(3) is bonded to one O(13), one O(15), one O(6), one O(8), and one O(9) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(13), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 40-48°. In the second P site, P(2) is bonded to one O(12), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 36-52°. In the third P site, P(3) is bonded to one O(15), one O(16), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-47°. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ni(2), one Ni(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.810
_cell_length_c   10.354
_cell_angle_alpha   90.000
_cell_angle_beta   92.241
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.455
_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  0.001  0.002  0.255  1.0
  Ni  Ni1  1  0.998  0.987  0.746  1.0
  Ni  Ni2  1  0.502  0.487  0.504  1.0
  Ni  Ni3  1  0.499  0.502  0.995  1.0
  Ni  Ni4  1  0.401  0.865  0.450  1.0
  Ni  Ni5  1  0.099  0.365  0.800  1.0
  P  P6  1  0.198  0.186  0.010  1.0
  P  P7  1  0.314  0.706  0.736  1.0
  P  P8  1  0.302  0.686  0.240  1.0
  P  P9  1  0.698  0.293  0.761  1.0
  P  P10  1  0.682  0.306  0.257  1.0
  P  P11  1  0.818  0.806  0.993  1.0
  P  P12  1  0.186  0.206  0.514  1.0
  P  P13  1  0.802  0.793  0.489  1.0
  O  O14  1  0.543  0.368  0.159  1.0
  O  O15  1  0.957  0.868  0.091  1.0
  O  O16  1  0.945  0.845  0.588  1.0
  O  O17  1  0.870  0.818  0.352  1.0
  O  O18  1  0.830  0.444  0.267  1.0
  O  O19  1  0.887  0.802  0.855  1.0
  O  O20  1  0.053  0.153  0.902  1.0
  O  O21  1  0.047  0.147  0.415  1.0
  O  O22  1  0.103  0.201  0.651  1.0
  O  O23  1  0.154  0.583  0.733  1.0
  O  O24  1  0.132  0.186  0.148  1.0
  O  O25  1  0.159  0.550  0.224  1.0
  O  O26  1  0.241  0.884  0.762  1.0
  O  O27  1  0.265  0.364  0.958  1.0
  O  O28  1  0.235  0.864  0.292  1.0
  O  O29  1  0.259  0.384  0.488  1.0
  O  O30  1  0.346  0.083  0.517  1.0
  O  O31  1  0.397  0.701  0.599  1.0
  O  O32  1  0.341  0.050  0.026  1.0
  O  O33  1  0.774  0.142  0.217  1.0
  O  O34  1  0.453  0.647  0.835  1.0
  O  O35  1  0.447  0.653  0.348  1.0
  O  O36  1  0.555  0.345  0.662  1.0
  O  O37  1  0.854  0.421  0.762  1.0
  O  O38  1  0.630  0.318  0.898  1.0
  O  O39  1  0.670  0.944  0.983  1.0
  O  O40  1  0.613  0.302  0.395  1.0
  O  O41  1  0.646  0.921  0.488  1.0
  O  O42  1  0.745  0.608  0.513  1.0
  O  O43  1  0.755  0.108  0.737  1.0
  O  O44  1  0.726  0.642  0.033  1.0
  O  O45  1  0.368  0.686  0.102  1.0
[/CIF]
.