The material described by V2Hg(P2O7)2 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Hg(1) is bonded in a linear geometry to two equivalent O(4) atoms. 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(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)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 27-56°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-51°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one Hg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF file [CIF]
data_V2Hg(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.952
_cell_length_b   6.973
_cell_length_c   8.289
_cell_angle_alpha   92.885
_cell_angle_beta   94.021
_cell_angle_gamma   105.110
_symmetry_Int_Tables_number   1
_cell_volume   274.940
_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
  V  V0  1  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  Hg  Hg2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.013  0.637  0.257  1.0
  P  P4  1  0.987  0.363  0.743  1.0
  P  P5  1  0.618  0.240  0.195  1.0
  P  P6  1  0.382  0.760  0.805  1.0
  O  O7  1  0.780  0.466  0.153  1.0
  O  O8  1  0.220  0.534  0.847  1.0
  O  O9  1  0.534  0.258  0.371  1.0
  O  O10  1  0.466  0.742  0.629  1.0
  O  O11  1  0.245  0.550  0.323  1.0
  O  O12  1  0.755  0.450  0.677  1.0
  O  O13  1  0.849  0.700  0.402  1.0
  O  O14  1  0.173  0.888  0.809  1.0
  O  O15  1  0.827  0.112  0.191  1.0
  O  O16  1  0.889  0.192  0.845  1.0
  O  O17  1  0.111  0.808  0.155  1.0
  O  O18  1  0.626  0.814  0.933  1.0
  O  O19  1  0.374  0.186  0.067  1.0
  O  O20  1  0.151  0.300  0.598  1.0
[/CIF]
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The material described by V2Hg(P2O7)2 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Hg(1) is bonded in a linear geometry to two equivalent O(4) atoms. 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(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)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 27-56°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-51°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(1), one Hg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF file [CIF]
data_V2Hg(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.952
_cell_length_b   6.973
_cell_length_c   8.289
_cell_angle_alpha   92.885
_cell_angle_beta   94.021
_cell_angle_gamma   105.110
_symmetry_Int_Tables_number   1
_cell_volume   274.940
_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
  V  V0  1  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  Hg  Hg2  1  0.000  0.000  0.500  1.0
  P  P3  1  0.013  0.637  0.257  1.0
  P  P4  1  0.987  0.363  0.743  1.0
  P  P5  1  0.618  0.240  0.195  1.0
  P  P6  1  0.382  0.760  0.805  1.0
  O  O7  1  0.780  0.466  0.153  1.0
  O  O8  1  0.220  0.534  0.847  1.0
  O  O9  1  0.534  0.258  0.371  1.0
  O  O10  1  0.466  0.742  0.629  1.0
  O  O11  1  0.245  0.550  0.323  1.0
  O  O12  1  0.755  0.450  0.677  1.0
  O  O13  1  0.849  0.700  0.402  1.0
  O  O14  1  0.173  0.888  0.809  1.0
  O  O15  1  0.827  0.112  0.191  1.0
  O  O16  1  0.889  0.192  0.845  1.0
  O  O17  1  0.111  0.808  0.155  1.0
  O  O18  1  0.626  0.814  0.933  1.0
  O  O19  1  0.374  0.186  0.067  1.0
  O  O20  1  0.151  0.300  0.598  1.0
[/CIF]
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