The crystal structure described by Ca3Cu2Ni(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(2), one O(5), one O(8), two equivalent O(12), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(6), one O(7), one O(9), two equivalent O(11), and two equivalent O(3) atoms. In the third Ca site, Ca(3) is bonded to one O(10), one O(15), one O(16), one O(5), one O(6), and one O(9) atom to form CaO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. Ni(1) is bonded to one O(1), one O(11), one O(15), one O(6), and one O(7) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(3)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(13), one O(14), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded to one O(12), one O(16), one O(2), one O(5), and one O(8) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ca(3)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra and corners with three equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-61°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra and corners with three equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-60°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(4) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(3), one Cu(2), and one P(2) atom to form distorted corner-sharing OCa2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), one Ni(1), and one P(1) atom to form distorted corner-sharing OCa2NiP tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ni(1), one Cu(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), one Cu(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ca(2), one Ca(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Ca(2), one Ni(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Cu(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cu(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ni(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(3), one Cu(2), and one P(3) atom. is represented by the CIF card [CIF]
data_Ca3Cu2Ni(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.943
_cell_length_b   9.017
_cell_length_c   14.877
_cell_angle_alpha   94.428
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   661.130
_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  0.034  0.962  0.766  1.0
  Ca  Ca1  1  0.534  0.538  0.734  1.0
  Ca  Ca2  1  0.964  0.038  0.235  1.0
  Ca  Ca3  1  0.464  0.462  0.265  1.0
  Ca  Ca4  1  0.499  0.499  0.999  1.0
  Ca  Ca5  1  0.999  0.001  0.501  1.0
  Cu  Cu6  1  0.499  0.501  0.501  1.0
  Cu  Cu7  1  0.999  0.999  0.999  1.0
  Cu  Cu8  1  0.029  0.327  0.621  1.0
  Cu  Cu9  1  0.529  0.173  0.879  1.0
  Ni  Ni10  1  0.971  0.679  0.378  1.0
  Ni  Ni11  1  0.471  0.821  0.122  1.0
  P  P12  1  0.482  0.876  0.342  1.0
  P  P13  1  0.982  0.624  0.158  1.0
  P  P14  1  0.518  0.124  0.659  1.0
  P  P15  1  0.018  0.376  0.841  1.0
  P  P16  1  0.514  0.156  0.093  1.0
  P  P17  1  0.014  0.344  0.407  1.0
  P  P18  1  0.488  0.844  0.906  1.0
  P  P19  1  0.988  0.656  0.594  1.0
  O  O20  1  0.576  0.713  0.351  1.0
  O  O21  1  0.076  0.787  0.149  1.0
  O  O22  1  0.427  0.288  0.649  1.0
  O  O23  1  0.927  0.212  0.851  1.0
  O  O24  1  0.595  0.248  0.180  1.0
  O  O25  1  0.095  0.252  0.320  1.0
  O  O26  1  0.405  0.753  0.819  1.0
  O  O27  1  0.905  0.747  0.681  1.0
  O  O28  1  0.330  0.387  0.858  1.0
  O  O29  1  0.830  0.113  0.642  1.0
  O  O30  1  0.667  0.618  0.141  1.0
  O  O31  1  0.167  0.882  0.359  1.0
  O  O32  1  0.702  0.012  0.084  1.0
  O  O33  1  0.202  0.488  0.416  1.0
  O  O34  1  0.300  0.989  0.916  1.0
  O  O35  1  0.800  0.511  0.584  1.0
  O  O36  1  0.636  0.990  0.403  1.0
  O  O37  1  0.136  0.510  0.097  1.0
  O  O38  1  0.361  0.010  0.599  1.0
  O  O39  1  0.861  0.490  0.901  1.0
  O  O40  1  0.531  0.920  0.243  1.0
  O  O41  1  0.031  0.580  0.257  1.0
  O  O42  1  0.467  0.080  0.758  1.0
  O  O43  1  0.967  0.420  0.742  1.0
  O  O44  1  0.219  0.093  0.101  1.0
  O  O45  1  0.719  0.407  0.399  1.0
  O  O46  1  0.783  0.904  0.899  1.0
  O  O47  1  0.283  0.596  0.601  1.0
  O  O48  1  0.948  0.744  0.510  1.0
  O  O49  1  0.448  0.756  0.990  1.0
  O  O50  1  0.052  0.257  0.491  1.0
  O  O51  1  0.552  0.243  0.009  1.0
[/CIF]
.
The crystal structure described by Ca3Cu2Ni(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(2), one O(5), one O(8), two equivalent O(12), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(6), one O(7), one O(9), two equivalent O(11), and two equivalent O(3) atoms. In the third Ca site, Ca(3) is bonded to one O(10), one O(15), one O(16), one O(5), one O(6), and one O(9) atom to form CaO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. Ni(1) is bonded to one O(1), one O(11), one O(15), one O(6), and one O(7) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ca(3)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(13), one O(14), one O(7), and one O(8) atom. In the second Cu site, Cu(2) is bonded to one O(12), one O(16), one O(2), one O(5), and one O(8) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ca(3)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra and corners with three equivalent Ni(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-61°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra and corners with three equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-60°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ni(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(2), one Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(4) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(3), one Cu(2), and one P(2) atom to form distorted corner-sharing OCa2CuP tetrahedra. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), one Ni(1), and one P(1) atom to form distorted corner-sharing OCa2NiP tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ni(1), one Cu(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), one Cu(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ca(2), one Ca(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Ca(2), one Ni(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Cu(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cu(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(3), one Ni(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(3), one Cu(2), and one P(3) atom. is represented by the CIF card [CIF]
data_Ca3Cu2Ni(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.943
_cell_length_b   9.017
_cell_length_c   14.877
_cell_angle_alpha   94.428
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   661.130
_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  0.034  0.962  0.766  1.0
  Ca  Ca1  1  0.534  0.538  0.734  1.0
  Ca  Ca2  1  0.964  0.038  0.235  1.0
  Ca  Ca3  1  0.464  0.462  0.265  1.0
  Ca  Ca4  1  0.499  0.499  0.999  1.0
  Ca  Ca5  1  0.999  0.001  0.501  1.0
  Cu  Cu6  1  0.499  0.501  0.501  1.0
  Cu  Cu7  1  0.999  0.999  0.999  1.0
  Cu  Cu8  1  0.029  0.327  0.621  1.0
  Cu  Cu9  1  0.529  0.173  0.879  1.0
  Ni  Ni10  1  0.971  0.679  0.378  1.0
  Ni  Ni11  1  0.471  0.821  0.122  1.0
  P  P12  1  0.482  0.876  0.342  1.0
  P  P13  1  0.982  0.624  0.158  1.0
  P  P14  1  0.518  0.124  0.659  1.0
  P  P15  1  0.018  0.376  0.841  1.0
  P  P16  1  0.514  0.156  0.093  1.0
  P  P17  1  0.014  0.344  0.407  1.0
  P  P18  1  0.488  0.844  0.906  1.0
  P  P19  1  0.988  0.656  0.594  1.0
  O  O20  1  0.576  0.713  0.351  1.0
  O  O21  1  0.076  0.787  0.149  1.0
  O  O22  1  0.427  0.288  0.649  1.0
  O  O23  1  0.927  0.212  0.851  1.0
  O  O24  1  0.595  0.248  0.180  1.0
  O  O25  1  0.095  0.252  0.320  1.0
  O  O26  1  0.405  0.753  0.819  1.0
  O  O27  1  0.905  0.747  0.681  1.0
  O  O28  1  0.330  0.387  0.858  1.0
  O  O29  1  0.830  0.113  0.642  1.0
  O  O30  1  0.667  0.618  0.141  1.0
  O  O31  1  0.167  0.882  0.359  1.0
  O  O32  1  0.702  0.012  0.084  1.0
  O  O33  1  0.202  0.488  0.416  1.0
  O  O34  1  0.300  0.989  0.916  1.0
  O  O35  1  0.800  0.511  0.584  1.0
  O  O36  1  0.636  0.990  0.403  1.0
  O  O37  1  0.136  0.510  0.097  1.0
  O  O38  1  0.361  0.010  0.599  1.0
  O  O39  1  0.861  0.490  0.901  1.0
  O  O40  1  0.531  0.920  0.243  1.0
  O  O41  1  0.031  0.580  0.257  1.0
  O  O42  1  0.467  0.080  0.758  1.0
  O  O43  1  0.967  0.420  0.742  1.0
  O  O44  1  0.219  0.093  0.101  1.0
  O  O45  1  0.719  0.407  0.399  1.0
  O  O46  1  0.783  0.904  0.899  1.0
  O  O47  1  0.283  0.596  0.601  1.0
  O  O48  1  0.948  0.744  0.510  1.0
  O  O49  1  0.448  0.756  0.990  1.0
  O  O50  1  0.052  0.257  0.491  1.0
  O  O51  1  0.552  0.243  0.009  1.0
[/CIF]
.