The material structure described by V5MnO12 crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-59°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.894
_cell_length_b   6.894
_cell_length_c   5.884
_cell_angle_alpha   74.920
_cell_angle_beta   74.920
_cell_angle_gamma   84.389
_symmetry_Int_Tables_number   1
_cell_volume   260.616
_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  0.088  0.912  0.000  1.0
  V  V1  1  0.914  0.086  0.500  1.0
  V  V2  1  0.791  0.610  0.518  1.0
  V  V3  1  0.612  0.793  0.012  1.0
  V  V4  1  0.390  0.209  0.482  1.0
  V  V5  1  0.207  0.388  0.988  1.0
  O  O6  1  0.961  0.802  0.404  1.0
  O  O7  1  0.902  0.378  0.537  1.0
  O  O8  1  0.807  0.960  0.880  1.0
  O  O9  1  0.638  0.649  0.304  1.0
  O  O10  1  0.622  0.098  0.463  1.0
  O  O11  1  0.638  0.632  0.809  1.0
  O  O12  1  0.351  0.362  0.696  1.0
  O  O13  1  0.386  0.913  0.037  1.0
  O  O14  1  0.368  0.362  0.191  1.0
  O  O15  1  0.198  0.039  0.596  1.0
  O  O16  1  0.087  0.614  0.963  1.0
  O  O17  1  0.040  0.193  0.120  1.0
[/CIF]
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The material structure described by V5MnO12 crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(3)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-59°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Mn(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.894
_cell_length_b   6.894
_cell_length_c   5.884
_cell_angle_alpha   74.920
_cell_angle_beta   74.920
_cell_angle_gamma   84.389
_symmetry_Int_Tables_number   1
_cell_volume   260.616
_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  0.088  0.912  0.000  1.0
  V  V1  1  0.914  0.086  0.500  1.0
  V  V2  1  0.791  0.610  0.518  1.0
  V  V3  1  0.612  0.793  0.012  1.0
  V  V4  1  0.390  0.209  0.482  1.0
  V  V5  1  0.207  0.388  0.988  1.0
  O  O6  1  0.961  0.802  0.404  1.0
  O  O7  1  0.902  0.378  0.537  1.0
  O  O8  1  0.807  0.960  0.880  1.0
  O  O9  1  0.638  0.649  0.304  1.0
  O  O10  1  0.622  0.098  0.463  1.0
  O  O11  1  0.638  0.632  0.809  1.0
  O  O12  1  0.351  0.362  0.696  1.0
  O  O13  1  0.386  0.913  0.037  1.0
  O  O14  1  0.368  0.362  0.191  1.0
  O  O15  1  0.198  0.039  0.596  1.0
  O  O16  1  0.087  0.614  0.963  1.0
  O  O17  1  0.040  0.193  0.120  1.0
[/CIF]
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