The compound described by MnVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m 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 corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OMn2V2 tetrahedra. In the second O site, O(2) is bonded to two equivalent V(1), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OMn2V2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(1), one V(2), one Mn(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one V(1), one V(2), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_MnVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.315
_cell_length_c   7.602
_cell_angle_alpha   90.002
_cell_angle_beta   90.001
_cell_angle_gamma   90.193
_symmetry_Int_Tables_number   1
_cell_volume   209.749
_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
  Mn  Mn0  1  0.493  0.052  0.250  1.0
  Mn  Mn1  1  0.507  0.948  0.750  1.0
  Mn  Mn2  1  0.011  0.551  0.250  1.0
  Mn  Mn3  1  0.989  0.449  0.750  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.887  0.952  0.250  1.0
  O  O9  1  0.614  0.451  0.250  1.0
  O  O10  1  0.113  0.048  0.750  1.0
  O  O11  1  0.386  0.549  0.750  1.0
  O  O12  1  0.316  0.795  0.060  1.0
  O  O13  1  0.183  0.296  0.441  1.0
  O  O14  1  0.684  0.205  0.560  1.0
  O  O15  1  0.817  0.704  0.941  1.0
  O  O16  1  0.684  0.205  0.940  1.0
  O  O17  1  0.817  0.704  0.559  1.0
  O  O18  1  0.316  0.795  0.440  1.0
  O  O19  1  0.183  0.296  0.059  1.0
[/CIF]
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The compound described by MnVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m 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 corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OMn2V2 tetrahedra. In the second O site, O(2) is bonded to two equivalent V(1), one Mn(1), and one Mn(2) atom to form distorted corner-sharing OMn2V2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(1), one V(2), one Mn(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one V(1), one V(2), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_MnVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.315
_cell_length_c   7.602
_cell_angle_alpha   90.002
_cell_angle_beta   90.001
_cell_angle_gamma   90.193
_symmetry_Int_Tables_number   1
_cell_volume   209.749
_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
  Mn  Mn0  1  0.493  0.052  0.250  1.0
  Mn  Mn1  1  0.507  0.948  0.750  1.0
  Mn  Mn2  1  0.011  0.551  0.250  1.0
  Mn  Mn3  1  0.989  0.449  0.750  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.887  0.952  0.250  1.0
  O  O9  1  0.614  0.451  0.250  1.0
  O  O10  1  0.113  0.048  0.750  1.0
  O  O11  1  0.386  0.549  0.750  1.0
  O  O12  1  0.316  0.795  0.060  1.0
  O  O13  1  0.183  0.296  0.441  1.0
  O  O14  1  0.684  0.205  0.560  1.0
  O  O15  1  0.817  0.704  0.941  1.0
  O  O16  1  0.684  0.205  0.940  1.0
  O  O17  1  0.817  0.704  0.559  1.0
  O  O18  1  0.316  0.795  0.440  1.0
  O  O19  1  0.183  0.296  0.059  1.0
[/CIF]
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