The crystal structure described by VMnO4 crystallizes in the monoclinic C2/m space group. V(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with eight equivalent Mn(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Mn(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MnO6 octahedra that share corners with eight equivalent V(1)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent Mn(1) atoms. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent V(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_MnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.310
_cell_length_b   5.609
_cell_length_c   5.606
_cell_angle_alpha   63.124
_cell_angle_beta   124.176
_cell_angle_gamma   124.157
_symmetry_Int_Tables_number   1
_cell_volume   133.090
_cell_formula_units_Z   2
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  1.000  1.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  V  V2  1  0.463  0.213  0.213  1.0
  V  V3  1  0.537  0.787  0.787  1.0
  O  O4  1  0.211  0.261  0.261  1.0
  O  O5  1  0.811  0.261  0.261  1.0
  O  O6  1  0.789  0.739  0.739  1.0
  O  O7  1  0.189  0.739  0.739  1.0
  O  O8  1  0.680  0.165  0.694  1.0
  O  O9  1  0.680  0.694  0.165  1.0
  O  O10  1  0.320  0.835  0.306  1.0
  O  O11  1  0.320  0.306  0.835  1.0
[/CIF]
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The crystal structure described by VMnO4 crystallizes in the monoclinic C2/m space group. V(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with eight equivalent Mn(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. Mn(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MnO6 octahedra that share corners with eight equivalent V(1)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent Mn(1) atoms. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent V(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_MnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.310
_cell_length_b   5.609
_cell_length_c   5.606
_cell_angle_alpha   63.124
_cell_angle_beta   124.176
_cell_angle_gamma   124.157
_symmetry_Int_Tables_number   1
_cell_volume   133.090
_cell_formula_units_Z   2
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  1.000  1.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  V  V2  1  0.463  0.213  0.213  1.0
  V  V3  1  0.537  0.787  0.787  1.0
  O  O4  1  0.211  0.261  0.261  1.0
  O  O5  1  0.811  0.261  0.261  1.0
  O  O6  1  0.789  0.739  0.739  1.0
  O  O7  1  0.189  0.739  0.739  1.0
  O  O8  1  0.680  0.165  0.694  1.0
  O  O9  1  0.680  0.694  0.165  1.0
  O  O10  1  0.320  0.835  0.306  1.0
  O  O11  1  0.320  0.306  0.835  1.0
[/CIF]
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