The material described by CaNi2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO5 square pyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O5 square pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ni(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ni(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ni(1), one Ni(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaNi2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.981
_cell_length_b   8.981
_cell_length_c   16.736
_cell_angle_alpha   62.740
_cell_angle_beta   62.740
_cell_angle_gamma   32.028
_symmetry_Int_Tables_number   1
_cell_volume   629.466
_cell_formula_units_Z   4
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  0.476  0.832  0.860  1.0
  Ca  Ca1  1  0.168  0.524  0.640  1.0
  Ca  Ca2  1  0.832  0.476  0.360  1.0
  Ca  Ca3  1  0.524  0.168  0.140  1.0
  Ni  Ni4  1  0.194  0.614  0.962  1.0
  Ni  Ni5  1  0.386  0.806  0.538  1.0
  Ni  Ni6  1  0.806  0.386  0.038  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.614  0.194  0.462  1.0
  Ni  Ni9  1  0.655  0.345  0.250  1.0
  Ni  Ni10  1  0.345  0.655  0.750  1.0
  Ni  Ni11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.054  0.515  0.868  1.0
  P  P13  1  0.773  0.191  0.613  1.0
  P  P14  1  0.946  0.485  0.132  1.0
  P  P15  1  0.191  0.773  0.113  1.0
  P  P16  1  0.515  0.054  0.368  1.0
  P  P17  1  0.485  0.946  0.632  1.0
  P  P18  1  0.227  0.809  0.387  1.0
  P  P19  1  0.809  0.227  0.887  1.0
  O  O20  1  0.691  0.812  0.105  1.0
  O  O21  1  0.829  0.337  0.926  1.0
  O  O22  1  0.812  0.691  0.605  1.0
  O  O23  1  0.784  0.372  0.541  1.0
  O  O24  1  0.195  0.359  0.050  1.0
  O  O25  1  0.564  0.332  0.698  1.0
  O  O26  1  0.628  0.216  0.959  1.0
  O  O27  1  0.880  0.082  0.131  1.0
  O  O28  1  0.216  0.628  0.459  1.0
  O  O29  1  0.663  0.171  0.574  1.0
  O  O30  1  0.869  0.372  0.144  1.0
  O  O31  1  0.613  0.945  0.285  1.0
  O  O32  1  0.171  0.663  0.074  1.0
  O  O33  1  0.082  0.880  0.631  1.0
  O  O34  1  0.309  0.188  0.895  1.0
  O  O35  1  0.131  0.628  0.856  1.0
  O  O36  1  0.945  0.613  0.785  1.0
  O  O37  1  0.372  0.784  0.041  1.0
  O  O38  1  0.372  0.869  0.644  1.0
  O  O39  1  0.387  0.055  0.715  1.0
  O  O40  1  0.918  0.120  0.369  1.0
  O  O41  1  0.359  0.195  0.550  1.0
  O  O42  1  0.120  0.918  0.869  1.0
  O  O43  1  0.332  0.564  0.198  1.0
  O  O44  1  0.337  0.829  0.426  1.0
  O  O45  1  0.188  0.309  0.395  1.0
  O  O46  1  0.055  0.387  0.215  1.0
  O  O47  1  0.641  0.805  0.450  1.0
  O  O48  1  0.805  0.641  0.950  1.0
  O  O49  1  0.668  0.436  0.802  1.0
  O  O50  1  0.436  0.668  0.302  1.0
  O  O51  1  0.628  0.131  0.356  1.0
[/CIF]
.
The material described by CaNi2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO5 square pyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O5 square pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ni(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ni(1), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ni(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ni(1), one Ni(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. is represented by the CIF card [CIF]
data_CaNi2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.981
_cell_length_b   8.981
_cell_length_c   16.736
_cell_angle_alpha   62.740
_cell_angle_beta   62.740
_cell_angle_gamma   32.028
_symmetry_Int_Tables_number   1
_cell_volume   629.466
_cell_formula_units_Z   4
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  0.476  0.832  0.860  1.0
  Ca  Ca1  1  0.168  0.524  0.640  1.0
  Ca  Ca2  1  0.832  0.476  0.360  1.0
  Ca  Ca3  1  0.524  0.168  0.140  1.0
  Ni  Ni4  1  0.194  0.614  0.962  1.0
  Ni  Ni5  1  0.386  0.806  0.538  1.0
  Ni  Ni6  1  0.806  0.386  0.038  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.614  0.194  0.462  1.0
  Ni  Ni9  1  0.655  0.345  0.250  1.0
  Ni  Ni10  1  0.345  0.655  0.750  1.0
  Ni  Ni11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.054  0.515  0.868  1.0
  P  P13  1  0.773  0.191  0.613  1.0
  P  P14  1  0.946  0.485  0.132  1.0
  P  P15  1  0.191  0.773  0.113  1.0
  P  P16  1  0.515  0.054  0.368  1.0
  P  P17  1  0.485  0.946  0.632  1.0
  P  P18  1  0.227  0.809  0.387  1.0
  P  P19  1  0.809  0.227  0.887  1.0
  O  O20  1  0.691  0.812  0.105  1.0
  O  O21  1  0.829  0.337  0.926  1.0
  O  O22  1  0.812  0.691  0.605  1.0
  O  O23  1  0.784  0.372  0.541  1.0
  O  O24  1  0.195  0.359  0.050  1.0
  O  O25  1  0.564  0.332  0.698  1.0
  O  O26  1  0.628  0.216  0.959  1.0
  O  O27  1  0.880  0.082  0.131  1.0
  O  O28  1  0.216  0.628  0.459  1.0
  O  O29  1  0.663  0.171  0.574  1.0
  O  O30  1  0.869  0.372  0.144  1.0
  O  O31  1  0.613  0.945  0.285  1.0
  O  O32  1  0.171  0.663  0.074  1.0
  O  O33  1  0.082  0.880  0.631  1.0
  O  O34  1  0.309  0.188  0.895  1.0
  O  O35  1  0.131  0.628  0.856  1.0
  O  O36  1  0.945  0.613  0.785  1.0
  O  O37  1  0.372  0.784  0.041  1.0
  O  O38  1  0.372  0.869  0.644  1.0
  O  O39  1  0.387  0.055  0.715  1.0
  O  O40  1  0.918  0.120  0.369  1.0
  O  O41  1  0.359  0.195  0.550  1.0
  O  O42  1  0.120  0.918  0.869  1.0
  O  O43  1  0.332  0.564  0.198  1.0
  O  O44  1  0.337  0.829  0.426  1.0
  O  O45  1  0.188  0.309  0.395  1.0
  O  O46  1  0.055  0.387  0.215  1.0
  O  O47  1  0.641  0.805  0.450  1.0
  O  O48  1  0.805  0.641  0.950  1.0
  O  O49  1  0.668  0.436  0.802  1.0
  O  O50  1  0.436  0.668  0.302  1.0
  O  O51  1  0.628  0.131  0.356  1.0
[/CIF]
.