The material described by MgVFe(P2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. 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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. 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 distorted 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, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. 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,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-50°. 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 32-48°. 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,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-60°. 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,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to 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 distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Mg(1), 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 Crystallographic Information File (CIF) [CIF]
data_MgVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   8.431
_cell_length_c   6.911
_cell_angle_alpha   88.775
_cell_angle_beta   108.760
_cell_angle_gamma   92.241
_symmetry_Int_Tables_number   1
_cell_volume   276.068
_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
  Mg  Mg0  1  0.804  0.363  0.317  1.0
  V  V1  1  0.223  0.504  0.744  1.0
  Fe  Fe2  1  0.818  0.975  0.277  1.0
  P  P3  1  0.381  0.181  0.531  1.0
  P  P4  1  0.238  0.777  0.091  1.0
  P  P5  1  0.763  0.280  0.928  1.0
  P  P6  1  0.626  0.677  0.489  1.0
  O  O7  1  0.989  0.343  0.844  1.0
  O  O8  1  0.149  0.680  0.896  1.0
  O  O9  1  0.179  0.039  0.482  1.0
  O  O10  1  0.223  0.339  0.518  1.0
  O  O11  1  0.484  0.640  0.647  1.0
  O  O12  1  0.589  0.410  0.982  1.0
  O  O13  1  0.559  0.158  0.770  1.0
  O  O14  1  0.400  0.646  0.264  1.0
  O  O15  1  0.440  0.917  0.092  1.0
  O  O16  1  0.588  0.193  0.409  1.0
  O  O17  1  0.741  0.847  0.496  1.0
  O  O18  1  0.851  0.553  0.494  1.0
  O  O19  1  0.879  0.185  0.130  1.0
  O  O20  1  0.979  0.823  0.144  1.0
[/CIF]
.
The material described by MgVFe(P2O7)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. 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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. 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 distorted 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, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. 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,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-50°. 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 32-48°. 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,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-60°. 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,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-53°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to 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 distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Mg(1), one Fe(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Mg(1), 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 Crystallographic Information File (CIF) [CIF]
data_MgVFe(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   8.431
_cell_length_c   6.911
_cell_angle_alpha   88.775
_cell_angle_beta   108.760
_cell_angle_gamma   92.241
_symmetry_Int_Tables_number   1
_cell_volume   276.068
_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
  Mg  Mg0  1  0.804  0.363  0.317  1.0
  V  V1  1  0.223  0.504  0.744  1.0
  Fe  Fe2  1  0.818  0.975  0.277  1.0
  P  P3  1  0.381  0.181  0.531  1.0
  P  P4  1  0.238  0.777  0.091  1.0
  P  P5  1  0.763  0.280  0.928  1.0
  P  P6  1  0.626  0.677  0.489  1.0
  O  O7  1  0.989  0.343  0.844  1.0
  O  O8  1  0.149  0.680  0.896  1.0
  O  O9  1  0.179  0.039  0.482  1.0
  O  O10  1  0.223  0.339  0.518  1.0
  O  O11  1  0.484  0.640  0.647  1.0
  O  O12  1  0.589  0.410  0.982  1.0
  O  O13  1  0.559  0.158  0.770  1.0
  O  O14  1  0.400  0.646  0.264  1.0
  O  O15  1  0.440  0.917  0.092  1.0
  O  O16  1  0.588  0.193  0.409  1.0
  O  O17  1  0.741  0.847  0.496  1.0
  O  O18  1  0.851  0.553  0.494  1.0
  O  O19  1  0.879  0.185  0.130  1.0
  O  O20  1  0.979  0.823  0.144  1.0
[/CIF]
.