The crystal structure described by MgNi(PO3)3 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.347
_cell_length_b   6.347
_cell_length_c   6.347
_cell_angle_alpha   106.778
_cell_angle_beta   106.778
_cell_angle_gamma   106.778
_symmetry_Int_Tables_number   1
_cell_volume   214.181
_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
  Mg  Mg0  1  0.381  0.381  0.381  1.0
  Ni  Ni1  1  0.981  0.981  0.981  1.0
  P  P2  1  0.493  0.052  0.917  1.0
  P  P3  1  0.052  0.917  0.493  1.0
  P  P4  1  0.917  0.493  0.052  1.0
  O  O5  1  0.365  0.119  0.077  1.0
  O  O6  1  0.297  0.899  0.643  1.0
  O  O7  1  0.077  0.365  0.119  1.0
  O  O8  1  0.119  0.077  0.365  1.0
  O  O9  1  0.647  0.921  0.974  1.0
  O  O10  1  0.974  0.647  0.921  1.0
  O  O11  1  0.899  0.643  0.297  1.0
  O  O12  1  0.921  0.974  0.647  1.0
  O  O13  1  0.643  0.297  0.899  1.0
[/CIF]
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The crystal structure described by MgNi(PO3)3 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.347
_cell_length_b   6.347
_cell_length_c   6.347
_cell_angle_alpha   106.778
_cell_angle_beta   106.778
_cell_angle_gamma   106.778
_symmetry_Int_Tables_number   1
_cell_volume   214.181
_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
  Mg  Mg0  1  0.381  0.381  0.381  1.0
  Ni  Ni1  1  0.981  0.981  0.981  1.0
  P  P2  1  0.493  0.052  0.917  1.0
  P  P3  1  0.052  0.917  0.493  1.0
  P  P4  1  0.917  0.493  0.052  1.0
  O  O5  1  0.365  0.119  0.077  1.0
  O  O6  1  0.297  0.899  0.643  1.0
  O  O7  1  0.077  0.365  0.119  1.0
  O  O8  1  0.119  0.077  0.365  1.0
  O  O9  1  0.647  0.921  0.974  1.0
  O  O10  1  0.974  0.647  0.921  1.0
  O  O11  1  0.899  0.643  0.297  1.0
  O  O12  1  0.921  0.974  0.647  1.0
  O  O13  1  0.643  0.297  0.899  1.0
[/CIF]
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