The compound described by CaCuP4(RuO7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(3), one O(4), and one O(7) atom. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(10), one O(13), one O(14), one O(3), one O(4), and one O(9) atom to form RuO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Ru site, Ru(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form RuO6 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, and corners with two equivalent P(2)O4 tetrahedra. Cu(1) is bonded in a distorted bent 150 degrees geometry to one O(1), one O(14), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with two equivalent Ru(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second P site, P(2) is bonded to one O(12), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with two equivalent Ru(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the third P site, P(3) is bonded to one O(1), one O(14), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(2)O6 octahedra, corners with two equivalent Ru(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-58°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(2)O6 octahedra, corners with two equivalent Ru(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ru(2), one Cu(1), and one P(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ru(2) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ru(2), one Cu(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ru(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ca(1), one Ru(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ru(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ru(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ru(1), one Cu(1), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCuP4(RuO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   7.096
_cell_length_c   8.375
_cell_angle_alpha   92.942
_cell_angle_beta   92.228
_cell_angle_gamma   108.757
_symmetry_Int_Tables_number   1
_cell_volume   280.969
_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  0.403  0.069  0.606  1.0
  Cu  Cu1  1  0.796  0.936  0.326  1.0
  P  P2  1  0.399  0.746  0.831  1.0
  P  P3  1  0.620  0.265  0.194  1.0
  P  P4  1  0.051  0.660  0.275  1.0
  P  P5  1  0.993  0.347  0.742  1.0
  Ru  Ru6  1  0.521  0.511  0.510  1.0
  Ru  Ru7  1  0.016  0.003  0.006  1.0
  O  O8  1  0.164  0.835  0.171  1.0
  O  O9  1  0.875  0.160  0.834  1.0
  O  O10  1  0.488  0.754  0.654  1.0
  O  O11  1  0.526  0.259  0.368  1.0
  O  O12  1  0.193  0.525  0.860  1.0
  O  O13  1  0.817  0.487  0.166  1.0
  O  O14  1  0.223  0.891  0.834  1.0
  O  O15  1  0.814  0.131  0.183  1.0
  O  O16  1  0.280  0.582  0.335  1.0
  O  O17  1  0.737  0.400  0.681  1.0
  O  O18  1  0.636  0.780  0.958  1.0
  O  O19  1  0.392  0.225  0.061  1.0
  O  O20  1  0.171  0.303  0.606  1.0
  O  O21  1  0.886  0.723  0.417  1.0
[/CIF]
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The compound described by CaCuP4(RuO7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(3), one O(4), and one O(7) atom. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(10), one O(13), one O(14), one O(3), one O(4), and one O(9) atom to form RuO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Ru site, Ru(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form RuO6 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, and corners with two equivalent P(2)O4 tetrahedra. Cu(1) is bonded in a distorted bent 150 degrees geometry to one O(1), one O(14), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with two equivalent Ru(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second P site, P(2) is bonded to one O(12), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(1)O6 octahedra, corners with two equivalent Ru(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the third P site, P(3) is bonded to one O(1), one O(14), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(2)O6 octahedra, corners with two equivalent Ru(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-58°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Ru(2)O6 octahedra, corners with two equivalent Ru(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ru(2), one Cu(1), and one P(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ru(2) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ru(2), one Cu(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ru(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ca(1), one Ru(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ru(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ru(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Ru(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ru(1), one Cu(1), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCuP4(RuO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   7.096
_cell_length_c   8.375
_cell_angle_alpha   92.942
_cell_angle_beta   92.228
_cell_angle_gamma   108.757
_symmetry_Int_Tables_number   1
_cell_volume   280.969
_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  0.403  0.069  0.606  1.0
  Cu  Cu1  1  0.796  0.936  0.326  1.0
  P  P2  1  0.399  0.746  0.831  1.0
  P  P3  1  0.620  0.265  0.194  1.0
  P  P4  1  0.051  0.660  0.275  1.0
  P  P5  1  0.993  0.347  0.742  1.0
  Ru  Ru6  1  0.521  0.511  0.510  1.0
  Ru  Ru7  1  0.016  0.003  0.006  1.0
  O  O8  1  0.164  0.835  0.171  1.0
  O  O9  1  0.875  0.160  0.834  1.0
  O  O10  1  0.488  0.754  0.654  1.0
  O  O11  1  0.526  0.259  0.368  1.0
  O  O12  1  0.193  0.525  0.860  1.0
  O  O13  1  0.817  0.487  0.166  1.0
  O  O14  1  0.223  0.891  0.834  1.0
  O  O15  1  0.814  0.131  0.183  1.0
  O  O16  1  0.280  0.582  0.335  1.0
  O  O17  1  0.737  0.400  0.681  1.0
  O  O18  1  0.636  0.780  0.958  1.0
  O  O19  1  0.392  0.225  0.061  1.0
  O  O20  1  0.171  0.303  0.606  1.0
  O  O21  1  0.886  0.723  0.417  1.0
[/CIF]
.