The material described by NaVMnO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted NaO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with four equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 76-80°. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with four equivalent Na(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-55°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Na(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one V(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one V(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one V(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   6.955
_cell_length_c   9.712
_cell_angle_alpha   89.999
_cell_angle_beta   90.005
_cell_angle_gamma   90.008
_symmetry_Int_Tables_number   1
_cell_volume   363.593
_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
  Na  Na0  1  0.014  0.250  0.352  1.0
  Na  Na1  1  0.486  0.250  0.852  1.0
  Na  Na2  1  0.986  0.750  0.648  1.0
  Na  Na3  1  0.514  0.750  0.148  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  1.000  0.500  1.000  1.0
  Mn  Mn6  1  1.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  1.000  0.500  1.0
  V  V8  1  0.021  0.750  0.320  1.0
  V  V9  1  0.479  0.750  0.820  1.0
  V  V10  1  0.979  0.250  0.680  1.0
  V  V11  1  0.521  0.250  0.180  1.0
  O  O12  1  0.061  0.750  0.137  1.0
  O  O13  1  0.439  0.750  0.637  1.0
  O  O14  1  0.939  0.250  0.863  1.0
  O  O15  1  0.561  0.250  0.363  1.0
  O  O16  1  0.710  0.750  0.378  1.0
  O  O17  1  0.790  0.750  0.878  1.0
  O  O18  1  0.290  0.250  0.622  1.0
  O  O19  1  0.210  0.250  0.122  1.0
  O  O20  1  0.175  0.553  0.385  1.0
  O  O21  1  0.325  0.947  0.885  1.0
  O  O22  1  0.825  0.053  0.615  1.0
  O  O23  1  0.675  0.447  0.115  1.0
  O  O24  1  0.825  0.447  0.615  1.0
  O  O25  1  0.675  0.053  0.115  1.0
  O  O26  1  0.175  0.947  0.385  1.0
  O  O27  1  0.325  0.553  0.885  1.0
[/CIF]
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The material described by NaVMnO4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted NaO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with four equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 76-80°. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with four equivalent Na(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-55°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Na(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one V(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one V(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one V(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMnVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   6.955
_cell_length_c   9.712
_cell_angle_alpha   89.999
_cell_angle_beta   90.005
_cell_angle_gamma   90.008
_symmetry_Int_Tables_number   1
_cell_volume   363.593
_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
  Na  Na0  1  0.014  0.250  0.352  1.0
  Na  Na1  1  0.486  0.250  0.852  1.0
  Na  Na2  1  0.986  0.750  0.648  1.0
  Na  Na3  1  0.514  0.750  0.148  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  1.000  0.500  1.000  1.0
  Mn  Mn6  1  1.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  1.000  0.500  1.0
  V  V8  1  0.021  0.750  0.320  1.0
  V  V9  1  0.479  0.750  0.820  1.0
  V  V10  1  0.979  0.250  0.680  1.0
  V  V11  1  0.521  0.250  0.180  1.0
  O  O12  1  0.061  0.750  0.137  1.0
  O  O13  1  0.439  0.750  0.637  1.0
  O  O14  1  0.939  0.250  0.863  1.0
  O  O15  1  0.561  0.250  0.363  1.0
  O  O16  1  0.710  0.750  0.378  1.0
  O  O17  1  0.790  0.750  0.878  1.0
  O  O18  1  0.290  0.250  0.622  1.0
  O  O19  1  0.210  0.250  0.122  1.0
  O  O20  1  0.175  0.553  0.385  1.0
  O  O21  1  0.325  0.947  0.885  1.0
  O  O22  1  0.825  0.053  0.615  1.0
  O  O23  1  0.675  0.447  0.115  1.0
  O  O24  1  0.825  0.447  0.615  1.0
  O  O25  1  0.675  0.053  0.115  1.0
  O  O26  1  0.175  0.947  0.385  1.0
  O  O27  1  0.325  0.553  0.885  1.0
[/CIF]
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