The structure described by Mn2V2O7 crystallizes in the monoclinic C2 space group. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MnO6 pentagonal pyramids. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to two equivalent V(1), one Mn(1), and one Mn(2) atom to form distorted edge-sharing OMn2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mn2V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   5.401
_cell_length_c   5.401
_cell_angle_alpha   107.696
_cell_angle_beta   96.891
_cell_angle_gamma   96.884
_symmetry_Int_Tables_number   1
_cell_volume   136.279
_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
  Mn  Mn0  1  0.500  0.685  0.315  1.0
  Mn  Mn1  1  0.500  0.310  0.690  1.0
  V  V2  1  0.104  0.750  0.755  1.0
  V  V3  1  0.896  0.245  0.250  1.0
  O  O4  1  1.000  0.997  0.003  1.0
  O  O5  1  0.703  0.062  0.398  1.0
  O  O6  1  0.297  0.602  0.938  1.0
  O  O7  1  0.705  0.393  0.066  1.0
  O  O8  1  0.295  0.934  0.607  1.0
  O  O9  1  0.222  0.420  0.424  1.0
  O  O10  1  0.778  0.576  0.580  1.0
[/CIF]
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The structure described by Mn2V2O7 crystallizes in the monoclinic C2 space group. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MnO6 pentagonal pyramids. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to two equivalent V(1), one Mn(1), and one Mn(2) atom to form distorted edge-sharing OMn2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mn2V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   5.401
_cell_length_c   5.401
_cell_angle_alpha   107.696
_cell_angle_beta   96.891
_cell_angle_gamma   96.884
_symmetry_Int_Tables_number   1
_cell_volume   136.279
_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
  Mn  Mn0  1  0.500  0.685  0.315  1.0
  Mn  Mn1  1  0.500  0.310  0.690  1.0
  V  V2  1  0.104  0.750  0.755  1.0
  V  V3  1  0.896  0.245  0.250  1.0
  O  O4  1  1.000  0.997  0.003  1.0
  O  O5  1  0.703  0.062  0.398  1.0
  O  O6  1  0.297  0.602  0.938  1.0
  O  O7  1  0.705  0.393  0.066  1.0
  O  O8  1  0.295  0.934  0.607  1.0
  O  O9  1  0.222  0.420  0.424  1.0
  O  O10  1  0.778  0.576  0.580  1.0
[/CIF]
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