The compound described by NaV4Mn3O12 crystallizes in the triclinic P-1 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(4), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(3), and one Mn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(4), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(2), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(4), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(3), and one Mn(3) atom. is represented by the CIF file [CIF]
data_NaMn3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.506
_cell_length_b   6.474
_cell_length_c   6.504
_cell_angle_alpha   109.863
_cell_angle_beta   109.556
_cell_angle_gamma   109.206
_symmetry_Int_Tables_number   1
_cell_volume   210.325
_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
  Na  Na0  1  0.000  1.000  1.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  1.000  0.500  1.0
  V  V5  1  0.500  0.000  1.000  1.0
  V  V6  1  1.000  0.500  0.000  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.692  0.821  0.503  1.0
  O  O9  1  0.683  0.178  0.870  1.0
  O  O10  1  0.317  0.822  0.130  1.0
  O  O11  1  0.308  0.179  0.497  1.0
  O  O12  1  0.818  0.504  0.688  1.0
  O  O13  1  0.182  0.873  0.692  1.0
  O  O14  1  0.818  0.127  0.308  1.0
  O  O15  1  0.182  0.496  0.312  1.0
  O  O16  1  0.512  0.698  0.825  1.0
  O  O17  1  0.871  0.697  0.188  1.0
  O  O18  1  0.129  0.303  0.812  1.0
  O  O19  1  0.488  0.302  0.175  1.0
[/CIF]
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The compound described by NaV4Mn3O12 crystallizes in the triclinic P-1 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form NaO12 cuboctahedra that share faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. In the fourth V site, V(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(4), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(3), and one Mn(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(4), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(2), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(4), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(3), and one Mn(3) atom. is represented by the CIF file [CIF]
data_NaMn3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.506
_cell_length_b   6.474
_cell_length_c   6.504
_cell_angle_alpha   109.863
_cell_angle_beta   109.556
_cell_angle_gamma   109.206
_symmetry_Int_Tables_number   1
_cell_volume   210.325
_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
  Na  Na0  1  0.000  1.000  1.000  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  1.000  0.500  1.0
  V  V5  1  0.500  0.000  1.000  1.0
  V  V6  1  1.000  0.500  0.000  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.692  0.821  0.503  1.0
  O  O9  1  0.683  0.178  0.870  1.0
  O  O10  1  0.317  0.822  0.130  1.0
  O  O11  1  0.308  0.179  0.497  1.0
  O  O12  1  0.818  0.504  0.688  1.0
  O  O13  1  0.182  0.873  0.692  1.0
  O  O14  1  0.818  0.127  0.308  1.0
  O  O15  1  0.182  0.496  0.312  1.0
  O  O16  1  0.512  0.698  0.825  1.0
  O  O17  1  0.871  0.697  0.188  1.0
  O  O18  1  0.129  0.303  0.812  1.0
  O  O19  1  0.488  0.302  0.175  1.0
[/CIF]
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