The material structure described by NiPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. is represented by the CIF card [CIF]
data_NiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.665
_cell_length_b   8.665
_cell_length_c   8.665
_cell_angle_alpha   108.401
_cell_angle_beta   108.401
_cell_angle_gamma   108.401
_symmetry_Int_Tables_number   1
_cell_volume   519.790
_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  0.447  0.046  0.253  1.0
  Ni  Ni1  1  0.770  0.534  0.944  1.0
  Ni  Ni2  1  0.046  0.253  0.447  1.0
  Ni  Ni3  1  0.944  0.770  0.534  1.0
  Ni  Ni4  1  0.253  0.447  0.046  1.0
  Ni  Ni5  1  0.534  0.944  0.770  1.0
  P  P6  1  0.286  0.081  0.888  1.0
  P  P7  1  0.796  0.391  0.563  1.0
  P  P8  1  0.888  0.286  0.081  1.0
  P  P9  1  0.391  0.563  0.796  1.0
  P  P10  1  0.563  0.796  0.391  1.0
  P  P11  1  0.081  0.888  0.286  1.0
  O  O12  1  0.752  0.079  0.988  1.0
  O  O13  1  0.007  0.325  0.984  1.0
  O  O14  1  0.394  0.068  0.775  1.0
  O  O15  1  0.283  0.012  0.348  1.0
  O  O16  1  0.907  0.281  0.568  1.0
  O  O17  1  0.731  0.399  0.710  1.0
  O  O18  1  0.624  0.290  0.372  1.0
  O  O19  1  0.290  0.372  0.624  1.0
  O  O20  1  0.919  0.584  0.599  1.0
  O  O21  1  0.775  0.394  0.068  1.0
  O  O22  1  0.584  0.599  0.919  1.0
  O  O23  1  0.348  0.283  0.012  1.0
  O  O24  1  0.281  0.568  0.907  1.0
  O  O25  1  0.012  0.348  0.283  1.0
  O  O26  1  0.399  0.710  0.731  1.0
  O  O27  1  0.710  0.731  0.399  1.0
  O  O28  1  0.988  0.752  0.079  1.0
  O  O29  1  0.372  0.624  0.290  1.0
  O  O30  1  0.599  0.919  0.584  1.0
  O  O31  1  0.325  0.984  0.007  1.0
  O  O32  1  0.984  0.007  0.325  1.0
  O  O33  1  0.068  0.775  0.394  1.0
  O  O34  1  0.568  0.907  0.281  1.0
  O  O35  1  0.079  0.988  0.752  1.0
[/CIF]
.
The material structure described by NiPO4 crystallizes in the trigonal R3 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. is represented by the CIF card [CIF]
data_NiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.665
_cell_length_b   8.665
_cell_length_c   8.665
_cell_angle_alpha   108.401
_cell_angle_beta   108.401
_cell_angle_gamma   108.401
_symmetry_Int_Tables_number   1
_cell_volume   519.790
_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  0.447  0.046  0.253  1.0
  Ni  Ni1  1  0.770  0.534  0.944  1.0
  Ni  Ni2  1  0.046  0.253  0.447  1.0
  Ni  Ni3  1  0.944  0.770  0.534  1.0
  Ni  Ni4  1  0.253  0.447  0.046  1.0
  Ni  Ni5  1  0.534  0.944  0.770  1.0
  P  P6  1  0.286  0.081  0.888  1.0
  P  P7  1  0.796  0.391  0.563  1.0
  P  P8  1  0.888  0.286  0.081  1.0
  P  P9  1  0.391  0.563  0.796  1.0
  P  P10  1  0.563  0.796  0.391  1.0
  P  P11  1  0.081  0.888  0.286  1.0
  O  O12  1  0.752  0.079  0.988  1.0
  O  O13  1  0.007  0.325  0.984  1.0
  O  O14  1  0.394  0.068  0.775  1.0
  O  O15  1  0.283  0.012  0.348  1.0
  O  O16  1  0.907  0.281  0.568  1.0
  O  O17  1  0.731  0.399  0.710  1.0
  O  O18  1  0.624  0.290  0.372  1.0
  O  O19  1  0.290  0.372  0.624  1.0
  O  O20  1  0.919  0.584  0.599  1.0
  O  O21  1  0.775  0.394  0.068  1.0
  O  O22  1  0.584  0.599  0.919  1.0
  O  O23  1  0.348  0.283  0.012  1.0
  O  O24  1  0.281  0.568  0.907  1.0
  O  O25  1  0.012  0.348  0.283  1.0
  O  O26  1  0.399  0.710  0.731  1.0
  O  O27  1  0.710  0.731  0.399  1.0
  O  O28  1  0.988  0.752  0.079  1.0
  O  O29  1  0.372  0.624  0.290  1.0
  O  O30  1  0.599  0.919  0.584  1.0
  O  O31  1  0.325  0.984  0.007  1.0
  O  O32  1  0.984  0.007  0.325  1.0
  O  O33  1  0.068  0.775  0.394  1.0
  O  O34  1  0.568  0.907  0.281  1.0
  O  O35  1  0.079  0.988  0.752  1.0
[/CIF]
.