The compound described by NaV4Mn3O12 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form NaO12 cuboctahedra that share  a faceface with one V(1)O6 octahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(5)O6 octahedra,  a faceface with one V(6)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-40°. In the second V site, V(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-40°. In the third V site, V(3) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)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 range from 35-41°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)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 range from 34-40°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) 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 range from 35-41°. In the sixth V site, V(6) is bonded to two equivalent O(10), two equivalent O(2), 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 range from 34-41°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(9) atom. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the fourth Mn site, Mn(4) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the fifth Mn site, Mn(5) is bonded in a distorted square co-planar geometry to two equivalent O(5) and two equivalent O(7) atoms. There are twelve 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(5), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(6), and one Mn(4) 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(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(4), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one V(4), one V(5), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(4), one V(6), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(3), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(3), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(5), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(6), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(4), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(4), and one Mn(2) atom. is represented by the CIF file [CIF]
data_NaMn3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.491
_cell_length_c   6.523
_cell_angle_alpha   71.232
_cell_angle_beta   70.893
_cell_angle_gamma   110.685
_symmetry_Int_Tables_number   1
_cell_volume   210.812
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.693  0.510  0.179  1.0
  O  O5  1  0.698  0.872  0.815  1.0
  O  O6  1  0.302  0.128  0.185  1.0
  O  O7  1  0.307  0.490  0.821  1.0
  O  O8  1  0.804  0.698  0.486  1.0
  O  O9  1  0.202  0.710  0.110  1.0
  O  O10  1  0.798  0.290  0.890  1.0
  O  O11  1  0.196  0.302  0.514  1.0
  O  O12  1  0.499  0.816  0.318  1.0
  O  O13  1  0.872  0.181  0.326  1.0
  O  O14  1  0.128  0.819  0.674  1.0
  O  O15  1  0.501  0.184  0.682  1.0
  V  V16  1  1.000  0.500  0.000  1.0
  V  V17  1  0.500  0.000  1.000  1.0
  V  V18  1  1.000  1.000  0.500  1.0
  V  V19  1  0.500  0.500  0.500  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 one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form NaO12 cuboctahedra that share  a faceface with one V(1)O6 octahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(5)O6 octahedra,  a faceface with one V(6)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-40°. In the second V site, V(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-40°. In the third V site, V(3) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)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 range from 35-41°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)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 range from 34-40°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) 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 range from 35-41°. In the sixth V site, V(6) is bonded to two equivalent O(10), two equivalent O(2), 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 range from 34-41°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(9) atom. In the third Mn site, Mn(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the fourth Mn site, Mn(4) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the fifth Mn site, Mn(5) is bonded in a distorted square co-planar geometry to two equivalent O(5) and two equivalent O(7) atoms. There are twelve 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(5), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(6), and one Mn(4) 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(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(4), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one V(4), one V(5), and one Mn(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one V(4), one V(6), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(3), and one Mn(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(3), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(5), and one Mn(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one V(3), one V(6), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one V(1), one V(4), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one V(2), one V(4), and one Mn(2) atom. is represented by the CIF file [CIF]
data_NaMn3V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.491
_cell_length_c   6.523
_cell_angle_alpha   71.232
_cell_angle_beta   70.893
_cell_angle_gamma   110.685
_symmetry_Int_Tables_number   1
_cell_volume   210.812
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.693  0.510  0.179  1.0
  O  O5  1  0.698  0.872  0.815  1.0
  O  O6  1  0.302  0.128  0.185  1.0
  O  O7  1  0.307  0.490  0.821  1.0
  O  O8  1  0.804  0.698  0.486  1.0
  O  O9  1  0.202  0.710  0.110  1.0
  O  O10  1  0.798  0.290  0.890  1.0
  O  O11  1  0.196  0.302  0.514  1.0
  O  O12  1  0.499  0.816  0.318  1.0
  O  O13  1  0.872  0.181  0.326  1.0
  O  O14  1  0.128  0.819  0.674  1.0
  O  O15  1  0.501  0.184  0.682  1.0
  V  V16  1  1.000  0.500  0.000  1.0
  V  V17  1  0.500  0.000  1.000  1.0
  V  V18  1  1.000  1.000  0.500  1.0
  V  V19  1  0.500  0.500  0.500  1.0
[/CIF]
.