The crystal structure described by CaCo2(P2O7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(3), one O(6), one O(7), and one O(9) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(11), one O(13), one O(14), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third P site, P(3) is bonded to one O(13), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-48°. In the fourth P site, P(4) is bonded to one O(1), one O(12), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) 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(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(1), one Co(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Co(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(2), and one P(1) atom. is represented by the CIF card [CIF]
data_CaCo2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.422
_cell_length_b   6.489
_cell_length_c   6.713
_cell_angle_alpha   114.119
_cell_angle_beta   87.189
_cell_angle_gamma   97.104
_symmetry_Int_Tables_number   1
_cell_volume   253.402
_cell_formula_units_Z   1
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  0.871  0.723  0.178  1.0
  Co  Co1  1  0.348  0.103  0.219  1.0
  Co  Co2  1  0.653  0.909  0.777  1.0
  P  P3  1  0.867  0.229  0.243  1.0
  P  P4  1  0.134  0.775  0.762  1.0
  P  P5  1  0.617  0.356  0.658  1.0
  P  P6  1  0.378  0.645  0.341  1.0
  O  O7  1  0.224  0.622  0.528  1.0
  O  O8  1  0.797  0.373  0.488  1.0
  O  O9  1  0.039  0.090  0.258  1.0
  O  O10  1  0.957  0.893  0.720  1.0
  O  O11  1  0.417  0.248  0.519  1.0
  O  O12  1  0.594  0.761  0.452  1.0
  O  O13  1  0.612  0.605  0.821  1.0
  O  O14  1  0.399  0.400  0.182  1.0
  O  O15  1  0.055  0.618  0.867  1.0
  O  O16  1  0.936  0.389  0.141  1.0
  O  O17  1  0.330  0.946  0.884  1.0
  O  O18  1  0.284  0.792  0.248  1.0
  O  O19  1  0.675  0.206  0.767  1.0
  O  O20  1  0.675  0.048  0.129  1.0
[/CIF]
.
The crystal structure described by CaCo2(P2O7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(14), one O(3), one O(6), one O(7), and one O(9) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(11), one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to one O(11), one O(13), one O(14), one O(4), one O(6), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the second P site, P(2) is bonded to one O(1), one O(11), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third P site, P(3) is bonded to one O(13), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-48°. In the fourth P site, P(4) is bonded to one O(1), one O(12), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) 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(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ca(1), one Co(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Co(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(2), and one P(1) atom. is represented by the CIF card [CIF]
data_CaCo2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.422
_cell_length_b   6.489
_cell_length_c   6.713
_cell_angle_alpha   114.119
_cell_angle_beta   87.189
_cell_angle_gamma   97.104
_symmetry_Int_Tables_number   1
_cell_volume   253.402
_cell_formula_units_Z   1
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  0.871  0.723  0.178  1.0
  Co  Co1  1  0.348  0.103  0.219  1.0
  Co  Co2  1  0.653  0.909  0.777  1.0
  P  P3  1  0.867  0.229  0.243  1.0
  P  P4  1  0.134  0.775  0.762  1.0
  P  P5  1  0.617  0.356  0.658  1.0
  P  P6  1  0.378  0.645  0.341  1.0
  O  O7  1  0.224  0.622  0.528  1.0
  O  O8  1  0.797  0.373  0.488  1.0
  O  O9  1  0.039  0.090  0.258  1.0
  O  O10  1  0.957  0.893  0.720  1.0
  O  O11  1  0.417  0.248  0.519  1.0
  O  O12  1  0.594  0.761  0.452  1.0
  O  O13  1  0.612  0.605  0.821  1.0
  O  O14  1  0.399  0.400  0.182  1.0
  O  O15  1  0.055  0.618  0.867  1.0
  O  O16  1  0.936  0.389  0.141  1.0
  O  O17  1  0.330  0.946  0.884  1.0
  O  O18  1  0.284  0.792  0.248  1.0
  O  O19  1  0.675  0.206  0.767  1.0
  O  O20  1  0.675  0.048  0.129  1.0
[/CIF]
.