The material structure described by CoCuP2O7 crystallizes in the triclinic P1 space group. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), 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 38-60°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(1), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CoCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.594
_cell_length_b   5.390
_cell_length_c   5.373
_cell_angle_alpha   101.323
_cell_angle_beta   101.029
_cell_angle_gamma   101.001
_symmetry_Int_Tables_number   1
_cell_volume   124.390
_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
  Co  Co0  1  0.727  0.097  0.280  1.0
  Cu  Cu1  1  0.728  0.481  0.908  1.0
  P  P2  1  0.315  0.583  0.402  1.0
  P  P3  1  0.131  0.994  0.809  1.0
  O  O4  1  0.504  0.419  0.539  1.0
  O  O5  1  0.957  0.143  0.648  1.0
  O  O6  1  0.490  0.744  0.253  1.0
  O  O7  1  0.007  0.414  0.219  1.0
  O  O8  1  0.443  0.171  0.975  1.0
  O  O9  1  0.941  0.859  0.976  1.0
  O  O10  1  0.216  0.761  0.629  1.0
[/CIF]
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The material structure described by CoCuP2O7 crystallizes in the triclinic P1 space group. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), 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 38-60°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-58°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Co(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(1), one Cu(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CoCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.594
_cell_length_b   5.390
_cell_length_c   5.373
_cell_angle_alpha   101.323
_cell_angle_beta   101.029
_cell_angle_gamma   101.001
_symmetry_Int_Tables_number   1
_cell_volume   124.390
_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
  Co  Co0  1  0.727  0.097  0.280  1.0
  Cu  Cu1  1  0.728  0.481  0.908  1.0
  P  P2  1  0.315  0.583  0.402  1.0
  P  P3  1  0.131  0.994  0.809  1.0
  O  O4  1  0.504  0.419  0.539  1.0
  O  O5  1  0.957  0.143  0.648  1.0
  O  O6  1  0.490  0.744  0.253  1.0
  O  O7  1  0.007  0.414  0.219  1.0
  O  O8  1  0.443  0.171  0.975  1.0
  O  O9  1  0.941  0.859  0.976  1.0
  O  O10  1  0.216  0.761  0.629  1.0
[/CIF]
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