The compound described by Li3V4MnO12 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(1), one O(11), one O(12), and one O(2) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third V site, V(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent V(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent V(4)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one V(3), and one Mn(1) atom to form distorted edge-sharing OLi2MnV trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(4), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(4), one V(4), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.785
_cell_length_b   7.085
_cell_length_c   7.084
_cell_angle_alpha   84.541
_cell_angle_beta   73.673
_cell_angle_gamma   73.661
_symmetry_Int_Tables_number   1
_cell_volume   267.334
_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
  Li  Li0  1  0.750  0.120  0.880  1.0
  Li  Li1  1  0.250  0.229  0.771  1.0
  Li  Li2  1  0.750  0.781  0.219  1.0
  Mn  Mn3  1  0.250  0.907  0.093  1.0
  O  O4  1  0.644  0.772  0.980  1.0
  O  O5  1  0.856  0.020  0.228  1.0
  O  O6  1  0.853  0.371  0.882  1.0
  O  O7  1  0.647  0.118  0.629  1.0
  O  O8  1  0.160  0.974  0.795  1.0
  O  O9  1  0.339  0.205  0.026  1.0
  O  O10  1  0.559  0.628  0.653  1.0
  O  O11  1  0.941  0.347  0.372  1.0
  O  O12  1  0.058  0.650  0.640  1.0
  O  O13  1  0.442  0.360  0.350  1.0
  O  O14  1  0.355  0.885  0.369  1.0
  O  O15  1  0.145  0.631  0.115  1.0
  V  V16  1  0.778  0.603  0.794  1.0
  V  V17  1  0.722  0.206  0.397  1.0
  V  V18  1  0.276  0.803  0.609  1.0
  V  V19  1  0.224  0.391  0.197  1.0
[/CIF]
.
The compound described by Li3V4MnO12 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(1), one O(11), one O(12), and one O(2) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third V site, V(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-56°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent V(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent V(4)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(4), one V(2), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one V(3), and one Mn(1) atom to form distorted edge-sharing OLi2MnV trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(4), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(4), one V(4), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.785
_cell_length_b   7.085
_cell_length_c   7.084
_cell_angle_alpha   84.541
_cell_angle_beta   73.673
_cell_angle_gamma   73.661
_symmetry_Int_Tables_number   1
_cell_volume   267.334
_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
  Li  Li0  1  0.750  0.120  0.880  1.0
  Li  Li1  1  0.250  0.229  0.771  1.0
  Li  Li2  1  0.750  0.781  0.219  1.0
  Mn  Mn3  1  0.250  0.907  0.093  1.0
  O  O4  1  0.644  0.772  0.980  1.0
  O  O5  1  0.856  0.020  0.228  1.0
  O  O6  1  0.853  0.371  0.882  1.0
  O  O7  1  0.647  0.118  0.629  1.0
  O  O8  1  0.160  0.974  0.795  1.0
  O  O9  1  0.339  0.205  0.026  1.0
  O  O10  1  0.559  0.628  0.653  1.0
  O  O11  1  0.941  0.347  0.372  1.0
  O  O12  1  0.058  0.650  0.640  1.0
  O  O13  1  0.442  0.360  0.350  1.0
  O  O14  1  0.355  0.885  0.369  1.0
  O  O15  1  0.145  0.631  0.115  1.0
  V  V16  1  0.778  0.603  0.794  1.0
  V  V17  1  0.722  0.206  0.397  1.0
  V  V18  1  0.276  0.803  0.609  1.0
  V  V19  1  0.224  0.391  0.197  1.0
[/CIF]
.