The crystal structure described by Li2BaV2MnO8 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1) and three O(2,2,2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 64-65°. Ba(1) is bonded to six equivalent O(1) and six O(2,2,2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Li(1)O4 tetrahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Mn(1)O6 octahedra. V(1) is bonded to one O(1) and three O(2,2,2) atoms to form VO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. Mn(1) is bonded to six O(2,2,2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1), three equivalent Ba(1), and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one Mn(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one Mn(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_BaLi2MnV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.351
_cell_length_b   5.354
_cell_length_c   7.399
_cell_angle_alpha   89.939
_cell_angle_beta   89.984
_cell_angle_gamma   119.959
_symmetry_Int_Tables_number   1
_cell_volume   183.675
_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
  Ba  Ba0  1  1.000  1.000  0.500  1.0
  Li  Li1  1  0.667  0.334  0.237  1.0
  Li  Li2  1  0.333  0.666  0.762  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.334  0.667  0.487  1.0
  O  O5  1  0.666  0.333  0.513  1.0
  O  O6  1  0.697  0.660  0.815  1.0
  O  O7  1  0.963  0.301  0.815  1.0
  O  O8  1  0.338  0.035  0.815  1.0
  O  O9  1  0.303  0.340  0.185  1.0
  O  O10  1  0.037  0.699  0.184  1.0
  O  O11  1  0.662  0.965  0.185  1.0
  V  V12  1  0.334  0.667  0.253  1.0
  V  V13  1  0.666  0.333  0.747  1.0
[/CIF]
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The crystal structure described by Li2BaV2MnO8 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1) and three O(2,2,2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 64-65°. Ba(1) is bonded to six equivalent O(1) and six O(2,2,2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Li(1)O4 tetrahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Mn(1)O6 octahedra. V(1) is bonded to one O(1) and three O(2,2,2) atoms to form VO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. Mn(1) is bonded to six O(2,2,2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1), three equivalent Ba(1), and one V(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one Mn(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one Mn(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_BaLi2MnV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.351
_cell_length_b   5.354
_cell_length_c   7.399
_cell_angle_alpha   89.939
_cell_angle_beta   89.984
_cell_angle_gamma   119.959
_symmetry_Int_Tables_number   1
_cell_volume   183.675
_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
  Ba  Ba0  1  1.000  1.000  0.500  1.0
  Li  Li1  1  0.667  0.334  0.237  1.0
  Li  Li2  1  0.333  0.666  0.762  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.334  0.667  0.487  1.0
  O  O5  1  0.666  0.333  0.513  1.0
  O  O6  1  0.697  0.660  0.815  1.0
  O  O7  1  0.963  0.301  0.815  1.0
  O  O8  1  0.338  0.035  0.815  1.0
  O  O9  1  0.303  0.340  0.185  1.0
  O  O10  1  0.037  0.699  0.184  1.0
  O  O11  1  0.662  0.965  0.185  1.0
  V  V12  1  0.334  0.667  0.253  1.0
  V  V13  1  0.666  0.333  0.747  1.0
[/CIF]
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