data_Li4MnV2WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.34
_cell_length_c   7.37
_cell_angle_alpha   94.37
_cell_angle_beta   89.99
_cell_angle_gamma   90.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnV2WO12
_chemical_formula_sum   'Li4 Mn1 V2 W1 O12'
_cell_volume   198.8
_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  0.0  0.09  0.29  1.0
  Li  Li1  1  0.5  0.41  0.68  1.0
  Li  Li2  1  0.04  0.94  0.57  1.0
  Li  Li3  1  0.49  0.79  0.26  1.0
  Mn  Mn4  1  0.52  0.32  0.73  1.0
  V  V5  1  0.99  1.0  0.76  1.0
  V  V6  1  0.53  0.52  0.04  1.0
  W  W7  1  0.01  0.26  0.05  1.0
  O  O8  1  0.48  0.9  0.18  1.0
  O  O9  1  0.59  0.72  0.49  1.0
  O  O10  1  0.61  0.4  0.38  1.0
  O  O11  1  0.98  0.62  0.22  1.0
  O  O12  1  0.11  0.22  0.82  1.0
  O  O13  1  0.97  0.41  0.5  1.0
  O  O14  1  0.09  0.62  0.7  1.0
  O  O15  1  0.94  0.73  0.37  1.0
  O  O16  1  0.1  0.41  0.98  1.0
  O  O17  1  0.47  0.55  0.83  1.0
  O  O18  1  0.43  0.95  0.78  1.0
  O  O19  1  0.54  0.1  0.02  1.0

data_Li4MnV2WO12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   5.34
_cell_length_c   7.37
_cell_angle_alpha   94.37
_cell_angle_beta   89.99
_cell_angle_gamma   90.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnV2WO12
_chemical_formula_sum   'Li4 Mn1 V2 W1 O12'
_cell_volume   198.8
_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  0.0  0.09  0.29  1.0
  Li  Li1  1  0.04  0.94  0.57  1.0
  Li  Li2  1  0.49  0.79  0.26  1.0
  Li  Li3  1  0.5  0.41  0.68  1.0
  Mn  Mn4  1  0.52  0.32  0.73  1.0
  V  V5  1  0.53  0.52  0.04  1.0
  V  V6  1  0.99  1.0  0.76  1.0
  W  W7  1  0.01  0.26  0.05  1.0
  O  O8  1  0.09  0.62  0.7  1.0
  O  O9  1  0.1  0.41  0.98  1.0
  O  O10  1  0.11  0.22  0.82  1.0
  O  O11  1  0.43  0.95  0.78  1.0
  O  O12  1  0.47  0.55  0.83  1.0
  O  O13  1  0.48  0.9  0.18  1.0
  O  O14  1  0.54  0.1  0.02  1.0
  O  O15  1  0.59  0.72  0.49  1.0
  O  O16  1  0.61  0.4  0.38  1.0
  O  O17  1  0.94  0.73  0.37  1.0
  O  O18  1  0.97  0.41  0.5  1.0
  O  O19  1  0.98  0.62  0.22  1.0

Li Li Li Li Mn V V W O O O O O O O O O O O O
Li4V2WMnO12 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one W(1), one O(3), one O(6), and one O(8) atom. The Li(1)-W(1) bond length is 2.06 Å. The Li(1)-O(3) bond length is 2.63 Å. The Li(1)-O(6) bond length is 2.23 Å. The Li(1)-O(8) bond length is 2.08 Å. In the second Li site, Li(2) is bonded in a distorted L-shaped geometry to one Mn(1), one O(10), one O(3), and one O(7) atom. The Li(2)-Mn(1) bond length is 0.58 Å. The Li(2)-O(10) bond length is 1.30 Å. The Li(2)-O(3) bond length is 2.33 Å. The Li(2)-O(7) bond length is 2.37 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one V(1), one O(11), one O(7), and one O(8) atom. The Li(3)-V(1) bond length is 1.42 Å. The Li(3)-O(11) bond length is 2.52 Å. The Li(3)-O(7) bond length is 2.03 Å. The Li(3)-O(8) bond length is 1.88 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(3) atom. The Li(4)-O(1) bond length is 0.88 Å. The Li(4)-O(2) bond length is 1.76 Å. The Li(4)-O(3) bond length is 2.38 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Li(3), one O(5), one O(7), and two equivalent O(11) atoms. The V(1)-O(5) bond length is 1.38 Å. The V(1)-O(7) bond length is 2.10 Å. There is one shorter (2.27 Å) and one longer (2.83 Å) V(1)-O(11) bond length. In the second V site, V(2) is bonded in a 1-coordinate geometry to one O(10), one O(12), and one O(3) atom. The V(2)-O(10) bond length is 1.54 Å. The V(2)-O(12) bond length is 2.25 Å. The V(2)-O(3) bond length is 2.68 Å. W(1) is bonded in a distorted single-bond geometry to one Li(1) and one O(9) atom. The W(1)-O(9) bond length is 1.11 Å. Mn(1) is bonded in a distorted single-bond geometry to one Li(2), one O(10), and one O(11) atom. The Mn(1)-O(10) bond length is 1.41 Å. The Mn(1)-O(11) bond length is 2.12 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Li(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(4) and one O(3) atom. The O(2)-O(3) bond length is 1.84 Å. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one V(2), one O(2), and one O(6) atom. The O(3)-O(6) bond length is 2.01 Å. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one O(8) atom. The O(4)-O(8) bond length is 1.22 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one O(3), and one O(7) atom. The O(6)-O(7) bond length is 1.86 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one O(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one O(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one W(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(3), two equivalent V(1), one Mn(1), and one O(12) atom. The O(11)-O(12) bond length is 1.92 Å. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one V(2) and one O(11) atom.