The crystal structure described by Ni3Sn(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ni site, Ni(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent Sn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Ni site, Ni(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Sn(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with four equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one Sn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ni(2), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(4) atom. is represented by the CIF card [CIF]
data_Ni3Sn(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   4.845
_cell_length_c   9.970
_cell_angle_alpha   89.801
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.923
_cell_formula_units_Z   1
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  0.956  0.273  1.0
  Ni  Ni1  1  0.500  0.546  0.776  1.0
  Ni  Ni2  1  0.000  0.455  0.228  1.0
  Sn  Sn3  1  0.000  0.038  0.724  1.0
  P  P4  1  0.000  0.906  0.399  1.0
  P  P5  1  0.000  0.595  0.913  1.0
  P  P6  1  0.500  0.409  0.098  1.0
  P  P7  1  0.500  0.088  0.590  1.0
  O  O8  1  0.000  0.821  0.550  1.0
  O  O9  1  0.205  0.761  0.327  1.0
  O  O10  1  0.795  0.761  0.327  1.0
  O  O11  1  0.500  0.778  0.613  1.0
  O  O12  1  0.500  0.724  0.110  1.0
  O  O13  1  0.203  0.742  0.833  1.0
  O  O14  1  0.797  0.742  0.833  1.0
  O  O15  1  0.000  0.667  0.060  1.0
  O  O16  1  0.500  0.338  0.948  1.0
  O  O17  1  0.704  0.263  0.172  1.0
  O  O18  1  0.296  0.263  0.172  1.0
  O  O19  1  0.000  0.281  0.891  1.0
  O  O20  1  0.000  0.221  0.390  1.0
  O  O21  1  0.704  0.239  0.666  1.0
  O  O22  1  0.296  0.239  0.666  1.0
  O  O23  1  0.500  0.166  0.442  1.0
[/CIF]
.
The crystal structure described by Ni3Sn(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ni site, Ni(2) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with four equivalent Sn(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Ni site, Ni(3) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Sn(1) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with four equivalent Ni(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sn(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one Sn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ni(2), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(4) atom. is represented by the CIF card [CIF]
data_Ni3Sn(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   4.845
_cell_length_c   9.970
_cell_angle_alpha   89.801
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.923
_cell_formula_units_Z   1
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  0.956  0.273  1.0
  Ni  Ni1  1  0.500  0.546  0.776  1.0
  Ni  Ni2  1  0.000  0.455  0.228  1.0
  Sn  Sn3  1  0.000  0.038  0.724  1.0
  P  P4  1  0.000  0.906  0.399  1.0
  P  P5  1  0.000  0.595  0.913  1.0
  P  P6  1  0.500  0.409  0.098  1.0
  P  P7  1  0.500  0.088  0.590  1.0
  O  O8  1  0.000  0.821  0.550  1.0
  O  O9  1  0.205  0.761  0.327  1.0
  O  O10  1  0.795  0.761  0.327  1.0
  O  O11  1  0.500  0.778  0.613  1.0
  O  O12  1  0.500  0.724  0.110  1.0
  O  O13  1  0.203  0.742  0.833  1.0
  O  O14  1  0.797  0.742  0.833  1.0
  O  O15  1  0.000  0.667  0.060  1.0
  O  O16  1  0.500  0.338  0.948  1.0
  O  O17  1  0.704  0.263  0.172  1.0
  O  O18  1  0.296  0.263  0.172  1.0
  O  O19  1  0.000  0.281  0.891  1.0
  O  O20  1  0.000  0.221  0.390  1.0
  O  O21  1  0.704  0.239  0.666  1.0
  O  O22  1  0.296  0.239  0.666  1.0
  O  O23  1  0.500  0.166  0.442  1.0
[/CIF]
.