The compound described by MgNi2(PO5)2 crystallizes in the orthorhombic Fddd space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(3) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 51°. P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to 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 Ni(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_MgNi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.954
_cell_length_b   8.961
_cell_length_c   6.547
_cell_angle_alpha   78.158
_cell_angle_beta   61.771
_cell_angle_gamma   40.071
_symmetry_Int_Tables_number   1
_cell_volume   318.357
_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  0.250  0.250  0.250  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.625  0.625  0.125  1.0
  Ni  Ni3  1  0.625  0.125  0.625  1.0
  Ni  Ni4  1  0.625  0.625  0.625  1.0
  Ni  Ni5  1  0.125  0.625  0.625  1.0
  P  P6  1  0.794  0.794  0.206  1.0
  P  P7  1  0.456  0.456  0.044  1.0
  P  P8  1  0.206  0.206  0.794  1.0
  P  P9  1  0.044  0.044  0.456  1.0
  O  O10  1  0.959  0.335  0.014  1.0
  O  O11  1  0.422  0.422  0.578  1.0
  O  O12  1  0.910  0.070  0.365  1.0
  O  O13  1  0.236  0.557  0.291  1.0
  O  O14  1  0.335  0.959  0.693  1.0
  O  O15  1  0.340  0.180  0.885  1.0
  O  O16  1  0.828  0.828  0.672  1.0
  O  O17  1  0.578  0.578  0.422  1.0
  O  O18  1  0.672  0.672  0.828  1.0
  O  O19  1  0.291  0.915  0.236  1.0
  O  O20  1  0.693  0.014  0.335  1.0
  O  O21  1  0.557  0.236  0.915  1.0
  O  O22  1  0.014  0.693  0.959  1.0
  O  O23  1  0.070  0.910  0.654  1.0
  O  O24  1  0.596  0.885  0.180  1.0
  O  O25  1  0.365  0.654  0.910  1.0
  O  O26  1  0.885  0.596  0.340  1.0
  O  O27  1  0.654  0.365  0.070  1.0
  O  O28  1  0.915  0.291  0.557  1.0
  O  O29  1  0.180  0.340  0.596  1.0
[/CIF]
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The compound described by MgNi2(PO5)2 crystallizes in the orthorhombic Fddd space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(3) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 51°. P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to 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 Ni(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_MgNi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.954
_cell_length_b   8.961
_cell_length_c   6.547
_cell_angle_alpha   78.158
_cell_angle_beta   61.771
_cell_angle_gamma   40.071
_symmetry_Int_Tables_number   1
_cell_volume   318.357
_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  0.250  0.250  0.250  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.625  0.625  0.125  1.0
  Ni  Ni3  1  0.625  0.125  0.625  1.0
  Ni  Ni4  1  0.625  0.625  0.625  1.0
  Ni  Ni5  1  0.125  0.625  0.625  1.0
  P  P6  1  0.794  0.794  0.206  1.0
  P  P7  1  0.456  0.456  0.044  1.0
  P  P8  1  0.206  0.206  0.794  1.0
  P  P9  1  0.044  0.044  0.456  1.0
  O  O10  1  0.959  0.335  0.014  1.0
  O  O11  1  0.422  0.422  0.578  1.0
  O  O12  1  0.910  0.070  0.365  1.0
  O  O13  1  0.236  0.557  0.291  1.0
  O  O14  1  0.335  0.959  0.693  1.0
  O  O15  1  0.340  0.180  0.885  1.0
  O  O16  1  0.828  0.828  0.672  1.0
  O  O17  1  0.578  0.578  0.422  1.0
  O  O18  1  0.672  0.672  0.828  1.0
  O  O19  1  0.291  0.915  0.236  1.0
  O  O20  1  0.693  0.014  0.335  1.0
  O  O21  1  0.557  0.236  0.915  1.0
  O  O22  1  0.014  0.693  0.959  1.0
  O  O23  1  0.070  0.910  0.654  1.0
  O  O24  1  0.596  0.885  0.180  1.0
  O  O25  1  0.365  0.654  0.910  1.0
  O  O26  1  0.885  0.596  0.340  1.0
  O  O27  1  0.654  0.365  0.070  1.0
  O  O28  1  0.915  0.291  0.557  1.0
  O  O29  1  0.180  0.340  0.596  1.0
[/CIF]
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