The structure described by CaVFe(P2O7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. V(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 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. Fe(1) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(9) atom to form FeO6 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. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-50°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(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 V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CaVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.908
_cell_length_b   8.150
_cell_length_c   7.195
_cell_angle_alpha   90.057
_cell_angle_beta   106.808
_cell_angle_gamma   89.497
_symmetry_Int_Tables_number   1
_cell_volume   275.489
_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  0.199  0.934  0.745  1.0
  V  V1  1  0.212  0.499  0.736  1.0
  Fe  Fe2  1  0.768  0.012  0.264  1.0
  P  P3  1  0.378  0.206  0.490  1.0
  P  P4  1  0.221  0.770  0.125  1.0
  P  P5  1  0.765  0.266  0.886  1.0
  P  P6  1  0.609  0.698  0.510  1.0
  O  O7  1  0.034  0.297  0.824  1.0
  O  O8  1  0.148  0.675  0.933  1.0
  O  O9  1  0.147  0.072  0.456  1.0
  O  O10  1  0.269  0.377  0.505  1.0
  O  O11  1  0.400  0.705  0.636  1.0
  O  O12  1  0.594  0.420  0.899  1.0
  O  O13  1  0.562  0.147  0.714  1.0
  O  O14  1  0.429  0.657  0.289  1.0
  O  O15  1  0.392  0.923  0.094  1.0
  O  O16  1  0.568  0.191  0.358  1.0
  O  O17  1  0.742  0.870  0.510  1.0
  O  O18  1  0.828  0.563  0.567  1.0
  O  O19  1  0.830  0.151  0.059  1.0
  O  O20  1  0.960  0.816  0.186  1.0
[/CIF]
.
The structure described by CaVFe(P2O7)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. V(1) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form VO6 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. Fe(1) is bonded to one O(10), one O(11), one O(13), one O(14), one O(3), and one O(9) atom to form FeO6 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. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the second P site, P(2) is bonded to one O(14), one O(2), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-50°. In the third P site, P(3) is bonded to one O(1), one O(13), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(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 V(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one P(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_CaVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.908
_cell_length_b   8.150
_cell_length_c   7.195
_cell_angle_alpha   90.057
_cell_angle_beta   106.808
_cell_angle_gamma   89.497
_symmetry_Int_Tables_number   1
_cell_volume   275.489
_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  0.199  0.934  0.745  1.0
  V  V1  1  0.212  0.499  0.736  1.0
  Fe  Fe2  1  0.768  0.012  0.264  1.0
  P  P3  1  0.378  0.206  0.490  1.0
  P  P4  1  0.221  0.770  0.125  1.0
  P  P5  1  0.765  0.266  0.886  1.0
  P  P6  1  0.609  0.698  0.510  1.0
  O  O7  1  0.034  0.297  0.824  1.0
  O  O8  1  0.148  0.675  0.933  1.0
  O  O9  1  0.147  0.072  0.456  1.0
  O  O10  1  0.269  0.377  0.505  1.0
  O  O11  1  0.400  0.705  0.636  1.0
  O  O12  1  0.594  0.420  0.899  1.0
  O  O13  1  0.562  0.147  0.714  1.0
  O  O14  1  0.429  0.657  0.289  1.0
  O  O15  1  0.392  0.923  0.094  1.0
  O  O16  1  0.568  0.191  0.358  1.0
  O  O17  1  0.742  0.870  0.510  1.0
  O  O18  1  0.828  0.563  0.567  1.0
  O  O19  1  0.830  0.151  0.059  1.0
  O  O20  1  0.960  0.816  0.186  1.0
[/CIF]
.