The structure described by CaNi2(PO5)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and 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 69°. 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 44-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one O(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaNi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.856
_cell_length_b   8.341
_cell_length_c   7.268
_cell_angle_alpha   77.982
_cell_angle_beta   55.860
_cell_angle_gamma   46.158
_symmetry_Int_Tables_number   1
_cell_volume   339.984
_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
  Ca  Ca0  1  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.125  0.125  0.625  1.0
  Ni  Ni3  1  0.125  0.625  0.125  1.0
  Ni  Ni4  1  0.125  0.125  0.125  1.0
  Ni  Ni5  1  0.625  0.125  0.125  1.0
  P  P6  1  0.294  0.294  0.706  1.0
  P  P7  1  0.956  0.956  0.544  1.0
  P  P8  1  0.706  0.706  0.294  1.0
  P  P9  1  0.544  0.544  0.956  1.0
  O  O10  1  0.458  0.831  0.515  1.0
  O  O11  1  0.958  0.958  0.042  1.0
  O  O12  1  0.410  0.561  0.890  1.0
  O  O13  1  0.735  0.054  0.792  1.0
  O  O14  1  0.831  0.458  0.196  1.0
  O  O15  1  0.840  0.689  0.360  1.0
  O  O16  1  0.292  0.292  0.208  1.0
  O  O17  1  0.042  0.042  0.958  1.0
  O  O18  1  0.208  0.208  0.292  1.0
  O  O19  1  0.792  0.419  0.735  1.0
  O  O20  1  0.196  0.515  0.831  1.0
  O  O21  1  0.054  0.735  0.419  1.0
  O  O22  1  0.515  0.196  0.458  1.0
  O  O23  1  0.561  0.410  0.139  1.0
  O  O24  1  0.111  0.360  0.689  1.0
  O  O25  1  0.890  0.139  0.410  1.0
  O  O26  1  0.360  0.111  0.840  1.0
  O  O27  1  0.139  0.890  0.561  1.0
  O  O28  1  0.419  0.792  0.054  1.0
  O  O29  1  0.689  0.840  0.111  1.0
[/CIF]
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The structure described by CaNi2(PO5)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and 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 69°. 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 44-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ni(1) and one O(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_CaNi2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.856
_cell_length_b   8.341
_cell_length_c   7.268
_cell_angle_alpha   77.982
_cell_angle_beta   55.860
_cell_angle_gamma   46.158
_symmetry_Int_Tables_number   1
_cell_volume   339.984
_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
  Ca  Ca0  1  0.750  0.750  0.750  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.125  0.125  0.625  1.0
  Ni  Ni3  1  0.125  0.625  0.125  1.0
  Ni  Ni4  1  0.125  0.125  0.125  1.0
  Ni  Ni5  1  0.625  0.125  0.125  1.0
  P  P6  1  0.294  0.294  0.706  1.0
  P  P7  1  0.956  0.956  0.544  1.0
  P  P8  1  0.706  0.706  0.294  1.0
  P  P9  1  0.544  0.544  0.956  1.0
  O  O10  1  0.458  0.831  0.515  1.0
  O  O11  1  0.958  0.958  0.042  1.0
  O  O12  1  0.410  0.561  0.890  1.0
  O  O13  1  0.735  0.054  0.792  1.0
  O  O14  1  0.831  0.458  0.196  1.0
  O  O15  1  0.840  0.689  0.360  1.0
  O  O16  1  0.292  0.292  0.208  1.0
  O  O17  1  0.042  0.042  0.958  1.0
  O  O18  1  0.208  0.208  0.292  1.0
  O  O19  1  0.792  0.419  0.735  1.0
  O  O20  1  0.196  0.515  0.831  1.0
  O  O21  1  0.054  0.735  0.419  1.0
  O  O22  1  0.515  0.196  0.458  1.0
  O  O23  1  0.561  0.410  0.139  1.0
  O  O24  1  0.111  0.360  0.689  1.0
  O  O25  1  0.890  0.139  0.410  1.0
  O  O26  1  0.360  0.111  0.840  1.0
  O  O27  1  0.139  0.890  0.561  1.0
  O  O28  1  0.419  0.792  0.054  1.0
  O  O29  1  0.689  0.840  0.111  1.0
[/CIF]
.