The crystal structure described by LiV4Mn2O8 crystallizes in the triclinic P1 space group. Li(1) is bonded to one V(1), one V(2), one V(3), one V(4), one O(1), one O(3), one O(4), and one O(8) atom to form distorted LiV4O4 tetrahedra that share corners with four equivalent Mn(1)O4 tetrahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the third V site, V(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the fourth V site, V(4) is bonded in a 7-coordinate geometry to one Li(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form MnO4 tetrahedra that share corners with four equivalent Li(1)V4O4 tetrahedra. In the second Mn site, Mn(2) is bonded in a tetrahedral geometry to one O(2), one O(5), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(2), one V(3), and one Mn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(2), one V(4), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one V(2), one V(3), one V(4), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one V(2), one V(3), one V(4), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(3), one V(4), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.351
_cell_length_b   6.307
_cell_length_c   6.349
_cell_angle_alpha   60.327
_cell_angle_beta   58.605
_cell_angle_gamma   60.119
_symmetry_Int_Tables_number   1
_cell_volume   178.422
_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  0.373  0.377  0.373  1.0
  Mn  Mn1  1  0.131  0.119  0.130  1.0
  Mn  Mn2  1  0.875  0.875  0.875  1.0
  V  V3  1  0.518  0.507  0.968  1.0
  V  V4  1  0.508  0.978  0.506  1.0
  V  V5  1  0.507  0.507  0.507  1.0
  V  V6  1  0.968  0.506  0.519  1.0
  O  O7  1  0.715  0.260  0.266  1.0
  O  O8  1  0.728  0.755  0.733  1.0
  O  O9  1  0.267  0.259  0.264  1.0
  O  O10  1  0.265  0.260  0.714  1.0
  O  O11  1  0.730  0.284  0.732  1.0
  O  O12  1  0.290  0.738  0.733  1.0
  O  O13  1  0.732  0.739  0.290  1.0
  O  O14  1  0.266  0.710  0.265  1.0
[/CIF]
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The crystal structure described by LiV4Mn2O8 crystallizes in the triclinic P1 space group. Li(1) is bonded to one V(1), one V(2), one V(3), one V(4), one O(1), one O(3), one O(4), and one O(8) atom to form distorted LiV4O4 tetrahedra that share corners with four equivalent Mn(1)O4 tetrahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom. In the second V site, V(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the third V site, V(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. In the fourth V site, V(4) is bonded in a 7-coordinate geometry to one Li(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form MnO4 tetrahedra that share corners with four equivalent Li(1)V4O4 tetrahedra. In the second Mn site, Mn(2) is bonded in a tetrahedral geometry to one O(2), one O(5), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(2), one V(3), and one Mn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(4), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(2), one V(4), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one V(2), one V(3), one V(4), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), one V(4), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one V(2), one V(3), one V(4), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one V(1), one V(3), one V(4), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.351
_cell_length_b   6.307
_cell_length_c   6.349
_cell_angle_alpha   60.327
_cell_angle_beta   58.605
_cell_angle_gamma   60.119
_symmetry_Int_Tables_number   1
_cell_volume   178.422
_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  0.373  0.377  0.373  1.0
  Mn  Mn1  1  0.131  0.119  0.130  1.0
  Mn  Mn2  1  0.875  0.875  0.875  1.0
  V  V3  1  0.518  0.507  0.968  1.0
  V  V4  1  0.508  0.978  0.506  1.0
  V  V5  1  0.507  0.507  0.507  1.0
  V  V6  1  0.968  0.506  0.519  1.0
  O  O7  1  0.715  0.260  0.266  1.0
  O  O8  1  0.728  0.755  0.733  1.0
  O  O9  1  0.267  0.259  0.264  1.0
  O  O10  1  0.265  0.260  0.714  1.0
  O  O11  1  0.730  0.284  0.732  1.0
  O  O12  1  0.290  0.738  0.733  1.0
  O  O13  1  0.732  0.739  0.290  1.0
  O  O14  1  0.266  0.710  0.265  1.0
[/CIF]
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