The crystal structure described by CaCoP2O7 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. Co(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1), one P(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.779
_cell_length_b   7.378
_cell_length_c   9.195
_cell_angle_alpha   63.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   531.874
_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  0.949  0.730  0.124  1.0
  Ca  Ca1  1  0.449  0.270  0.376  1.0
  Ca  Ca2  1  0.551  0.730  0.624  1.0
  Ca  Ca3  1  0.051  0.270  0.876  1.0
  Co  Co4  1  0.067  0.230  0.386  1.0
  Co  Co5  1  0.933  0.770  0.614  1.0
  Co  Co6  1  0.567  0.770  0.114  1.0
  Co  Co7  1  0.433  0.230  0.886  1.0
  P  P8  1  0.726  0.047  0.764  1.0
  P  P9  1  0.247  0.529  0.035  1.0
  P  P10  1  0.774  0.047  0.264  1.0
  P  P11  1  0.253  0.529  0.535  1.0
  P  P12  1  0.226  0.953  0.736  1.0
  P  P13  1  0.747  0.471  0.465  1.0
  P  P14  1  0.753  0.471  0.965  1.0
  P  P15  1  0.274  0.953  0.236  1.0
  O  O16  1  0.182  0.743  0.895  1.0
  O  O17  1  0.628  0.069  0.344  1.0
  O  O18  1  0.872  0.069  0.844  1.0
  O  O19  1  0.393  0.564  0.110  1.0
  O  O20  1  0.818  0.257  0.105  1.0
  O  O21  1  0.085  0.987  0.626  1.0
  O  O22  1  0.607  0.436  0.890  1.0
  O  O23  1  0.109  0.467  0.152  1.0
  O  O24  1  0.233  0.388  0.456  1.0
  O  O25  1  0.915  0.013  0.374  1.0
  O  O26  1  0.415  0.987  0.126  1.0
  O  O27  1  0.761  0.893  0.195  1.0
  O  O28  1  0.261  0.107  0.305  1.0
  O  O29  1  0.318  0.743  0.395  1.0
  O  O30  1  0.585  0.013  0.874  1.0
  O  O31  1  0.128  0.931  0.156  1.0
  O  O32  1  0.239  0.107  0.805  1.0
  O  O33  1  0.891  0.533  0.848  1.0
  O  O34  1  0.267  0.388  0.956  1.0
  O  O35  1  0.733  0.612  0.044  1.0
  O  O36  1  0.893  0.436  0.390  1.0
  O  O37  1  0.391  0.467  0.652  1.0
  O  O38  1  0.609  0.533  0.348  1.0
  O  O39  1  0.372  0.931  0.656  1.0
  O  O40  1  0.739  0.893  0.695  1.0
  O  O41  1  0.107  0.564  0.610  1.0
  O  O42  1  0.767  0.612  0.544  1.0
  O  O43  1  0.682  0.257  0.605  1.0
[/CIF]
.
The crystal structure described by CaCoP2O7 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. Co(1) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1), one P(1), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.779
_cell_length_b   7.378
_cell_length_c   9.195
_cell_angle_alpha   63.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   531.874
_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  0.949  0.730  0.124  1.0
  Ca  Ca1  1  0.449  0.270  0.376  1.0
  Ca  Ca2  1  0.551  0.730  0.624  1.0
  Ca  Ca3  1  0.051  0.270  0.876  1.0
  Co  Co4  1  0.067  0.230  0.386  1.0
  Co  Co5  1  0.933  0.770  0.614  1.0
  Co  Co6  1  0.567  0.770  0.114  1.0
  Co  Co7  1  0.433  0.230  0.886  1.0
  P  P8  1  0.726  0.047  0.764  1.0
  P  P9  1  0.247  0.529  0.035  1.0
  P  P10  1  0.774  0.047  0.264  1.0
  P  P11  1  0.253  0.529  0.535  1.0
  P  P12  1  0.226  0.953  0.736  1.0
  P  P13  1  0.747  0.471  0.465  1.0
  P  P14  1  0.753  0.471  0.965  1.0
  P  P15  1  0.274  0.953  0.236  1.0
  O  O16  1  0.182  0.743  0.895  1.0
  O  O17  1  0.628  0.069  0.344  1.0
  O  O18  1  0.872  0.069  0.844  1.0
  O  O19  1  0.393  0.564  0.110  1.0
  O  O20  1  0.818  0.257  0.105  1.0
  O  O21  1  0.085  0.987  0.626  1.0
  O  O22  1  0.607  0.436  0.890  1.0
  O  O23  1  0.109  0.467  0.152  1.0
  O  O24  1  0.233  0.388  0.456  1.0
  O  O25  1  0.915  0.013  0.374  1.0
  O  O26  1  0.415  0.987  0.126  1.0
  O  O27  1  0.761  0.893  0.195  1.0
  O  O28  1  0.261  0.107  0.305  1.0
  O  O29  1  0.318  0.743  0.395  1.0
  O  O30  1  0.585  0.013  0.874  1.0
  O  O31  1  0.128  0.931  0.156  1.0
  O  O32  1  0.239  0.107  0.805  1.0
  O  O33  1  0.891  0.533  0.848  1.0
  O  O34  1  0.267  0.388  0.956  1.0
  O  O35  1  0.733  0.612  0.044  1.0
  O  O36  1  0.893  0.436  0.390  1.0
  O  O37  1  0.391  0.467  0.652  1.0
  O  O38  1  0.609  0.533  0.348  1.0
  O  O39  1  0.372  0.931  0.656  1.0
  O  O40  1  0.739  0.893  0.695  1.0
  O  O41  1  0.107  0.564  0.610  1.0
  O  O42  1  0.767  0.612  0.544  1.0
  O  O43  1  0.682  0.257  0.605  1.0
[/CIF]
.