The compound described by Hg2V2O7 crystallizes in the orthorhombic Pnma space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), and two equivalent O(4) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing HgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second Hg site, Hg(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(7), two equivalent O(1), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(6) is bonded in a distorted single-bond geometry to one V(2) and two equivalent Hg(2) atoms. In the third O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Hg(2) atom. In the fourth O site, O(1) is bonded to two equivalent Hg(1) and two equivalent Hg(2) atoms to form corner-sharing OHg4 tetrahedra. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one V(1), one Hg(2), and two equivalent Hg(1) atoms. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one V(1), one Hg(2), and two equivalent Hg(1) atoms. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V2Hg2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.615
_cell_length_b   7.191
_cell_length_c   21.767
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.913
_cell_formula_units_Z   4
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  0.750  0.023  0.881  1.0
  V  V1  1  0.750  0.523  0.619  1.0
  V  V2  1  0.250  0.977  0.119  1.0
  V  V3  1  0.250  0.477  0.381  1.0
  V  V4  1  0.250  0.203  0.980  1.0
  V  V5  1  0.250  0.703  0.520  1.0
  V  V6  1  0.750  0.797  0.020  1.0
  V  V7  1  0.750  0.297  0.480  1.0
  Hg  Hg8  1  0.250  0.271  0.753  1.0
  Hg  Hg9  1  0.250  0.771  0.747  1.0
  Hg  Hg10  1  0.750  0.729  0.247  1.0
  Hg  Hg11  1  0.750  0.229  0.253  1.0
  Hg  Hg12  1  0.250  0.467  0.128  1.0
  Hg  Hg13  1  0.250  0.967  0.372  1.0
  Hg  Hg14  1  0.750  0.533  0.872  1.0
  Hg  Hg15  1  0.750  0.033  0.628  1.0
  O  O16  1  0.250  0.527  0.800  1.0
  O  O17  1  0.250  0.027  0.700  1.0
  O  O18  1  0.750  0.473  0.200  1.0
  O  O19  1  0.750  0.973  0.300  1.0
  O  O20  1  0.750  0.860  0.826  1.0
  O  O21  1  0.750  0.360  0.674  1.0
  O  O22  1  0.250  0.140  0.174  1.0
  O  O23  1  0.250  0.640  0.326  1.0
  O  O24  1  0.750  0.224  0.841  1.0
  O  O25  1  0.750  0.724  0.659  1.0
  O  O26  1  0.250  0.776  0.159  1.0
  O  O27  1  0.250  0.276  0.341  1.0
  O  O28  1  0.750  0.125  0.971  1.0
  O  O29  1  0.750  0.625  0.529  1.0
  O  O30  1  0.250  0.875  0.029  1.0
  O  O31  1  0.250  0.375  0.471  1.0
  O  O32  1  0.250  0.029  0.906  1.0
  O  O33  1  0.250  0.529  0.594  1.0
  O  O34  1  0.750  0.971  0.094  1.0
  O  O35  1  0.750  0.471  0.406  1.0
  O  O36  1  0.250  0.406  0.946  1.0
  O  O37  1  0.250  0.906  0.554  1.0
  O  O38  1  0.750  0.594  0.054  1.0
  O  O39  1  0.750  0.094  0.446  1.0
  O  O40  1  0.250  0.240  0.057  1.0
  O  O41  1  0.250  0.740  0.443  1.0
  O  O42  1  0.750  0.760  0.943  1.0
  O  O43  1  0.750  0.260  0.557  1.0
[/CIF]
.
The compound described by Hg2V2O7 crystallizes in the orthorhombic Pnma space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), and two equivalent O(4) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing HgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second Hg site, Hg(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(7), two equivalent O(1), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(6) is bonded in a distorted single-bond geometry to one V(2) and two equivalent Hg(2) atoms. In the third O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Hg(2) atom. In the fourth O site, O(1) is bonded to two equivalent Hg(1) and two equivalent Hg(2) atoms to form corner-sharing OHg4 tetrahedra. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one V(1), one Hg(2), and two equivalent Hg(1) atoms. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one V(1), one Hg(2), and two equivalent Hg(1) atoms. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_V2Hg2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.615
_cell_length_b   7.191
_cell_length_c   21.767
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.913
_cell_formula_units_Z   4
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  0.750  0.023  0.881  1.0
  V  V1  1  0.750  0.523  0.619  1.0
  V  V2  1  0.250  0.977  0.119  1.0
  V  V3  1  0.250  0.477  0.381  1.0
  V  V4  1  0.250  0.203  0.980  1.0
  V  V5  1  0.250  0.703  0.520  1.0
  V  V6  1  0.750  0.797  0.020  1.0
  V  V7  1  0.750  0.297  0.480  1.0
  Hg  Hg8  1  0.250  0.271  0.753  1.0
  Hg  Hg9  1  0.250  0.771  0.747  1.0
  Hg  Hg10  1  0.750  0.729  0.247  1.0
  Hg  Hg11  1  0.750  0.229  0.253  1.0
  Hg  Hg12  1  0.250  0.467  0.128  1.0
  Hg  Hg13  1  0.250  0.967  0.372  1.0
  Hg  Hg14  1  0.750  0.533  0.872  1.0
  Hg  Hg15  1  0.750  0.033  0.628  1.0
  O  O16  1  0.250  0.527  0.800  1.0
  O  O17  1  0.250  0.027  0.700  1.0
  O  O18  1  0.750  0.473  0.200  1.0
  O  O19  1  0.750  0.973  0.300  1.0
  O  O20  1  0.750  0.860  0.826  1.0
  O  O21  1  0.750  0.360  0.674  1.0
  O  O22  1  0.250  0.140  0.174  1.0
  O  O23  1  0.250  0.640  0.326  1.0
  O  O24  1  0.750  0.224  0.841  1.0
  O  O25  1  0.750  0.724  0.659  1.0
  O  O26  1  0.250  0.776  0.159  1.0
  O  O27  1  0.250  0.276  0.341  1.0
  O  O28  1  0.750  0.125  0.971  1.0
  O  O29  1  0.750  0.625  0.529  1.0
  O  O30  1  0.250  0.875  0.029  1.0
  O  O31  1  0.250  0.375  0.471  1.0
  O  O32  1  0.250  0.029  0.906  1.0
  O  O33  1  0.250  0.529  0.594  1.0
  O  O34  1  0.750  0.971  0.094  1.0
  O  O35  1  0.750  0.471  0.406  1.0
  O  O36  1  0.250  0.406  0.946  1.0
  O  O37  1  0.250  0.906  0.554  1.0
  O  O38  1  0.750  0.594  0.054  1.0
  O  O39  1  0.750  0.094  0.446  1.0
  O  O40  1  0.250  0.240  0.057  1.0
  O  O41  1  0.250  0.740  0.443  1.0
  O  O42  1  0.750  0.760  0.943  1.0
  O  O43  1  0.750  0.260  0.557  1.0
[/CIF]
.