The material structure described by MgNiPO5 crystallizes in the monoclinic Cc space group. Mg(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_MgNiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   6.798
_cell_angle_alpha   75.849
_cell_angle_beta   75.849
_cell_angle_gamma   103.509
_symmetry_Int_Tables_number   1
_cell_volume   168.443
_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
  Mg  Mg0  1  0.336  0.679  0.233  1.0
  Mg  Mg1  1  0.679  0.336  0.733  1.0
  Ni  Ni2  1  0.998  0.001  0.494  1.0
  Ni  Ni3  1  0.001  0.998  0.994  1.0
  P  P4  1  0.665  0.334  0.245  1.0
  P  P5  1  0.334  0.665  0.745  1.0
  O  O6  1  0.658  0.111  0.130  1.0
  O  O7  1  0.879  0.341  0.366  1.0
  O  O8  1  0.341  0.879  0.866  1.0
  O  O9  1  0.111  0.658  0.630  1.0
  O  O10  1  0.616  0.716  0.586  1.0
  O  O11  1  0.281  0.375  0.906  1.0
  O  O12  1  0.375  0.281  0.406  1.0
  O  O13  1  0.716  0.616  0.086  1.0
  O  O14  1  0.909  0.092  0.748  1.0
  O  O15  1  0.092  0.909  0.248  1.0
[/CIF]
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The material structure described by MgNiPO5 crystallizes in the monoclinic Cc space group. Mg(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_MgNiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   6.798
_cell_angle_alpha   75.849
_cell_angle_beta   75.849
_cell_angle_gamma   103.509
_symmetry_Int_Tables_number   1
_cell_volume   168.443
_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
  Mg  Mg0  1  0.336  0.679  0.233  1.0
  Mg  Mg1  1  0.679  0.336  0.733  1.0
  Ni  Ni2  1  0.998  0.001  0.494  1.0
  Ni  Ni3  1  0.001  0.998  0.994  1.0
  P  P4  1  0.665  0.334  0.245  1.0
  P  P5  1  0.334  0.665  0.745  1.0
  O  O6  1  0.658  0.111  0.130  1.0
  O  O7  1  0.879  0.341  0.366  1.0
  O  O8  1  0.341  0.879  0.866  1.0
  O  O9  1  0.111  0.658  0.630  1.0
  O  O10  1  0.616  0.716  0.586  1.0
  O  O11  1  0.281  0.375  0.906  1.0
  O  O12  1  0.375  0.281  0.406  1.0
  O  O13  1  0.716  0.616  0.086  1.0
  O  O14  1  0.909  0.092  0.748  1.0
  O  O15  1  0.092  0.909  0.248  1.0
[/CIF]
.