The material described by Li3VO12 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second Li site, Li(2) is bonded in a tetrahedral geometry to one O(10), one O(5), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one O(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one O(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one O(11) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one O(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one O(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one O(12) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one O(11) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one O(10) and one O(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one O(8) and one O(9) atom. is represented by the CIF card [CIF]
data_Li3VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.683
_cell_length_b   5.968
_cell_length_c   6.483
_cell_angle_alpha   97.863
_cell_angle_beta   97.563
_cell_angle_gamma   99.581
_symmetry_Int_Tables_number   1
_cell_volume   212.070
_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  0.984  0.414  0.399  1.0
  Li  Li1  1  0.406  0.940  0.476  1.0
  Li  Li2  1  0.617  0.754  0.010  1.0
  V  V3  1  0.158  0.283  0.915  1.0
  O  O4  1  0.057  0.315  0.670  1.0
  O  O5  1  0.904  0.251  0.087  1.0
  O  O6  1  0.319  0.531  0.053  1.0
  O  O7  1  0.384  0.060  0.948  1.0
  O  O8  1  0.464  0.937  0.795  1.0
  O  O9  1  0.063  0.753  0.402  1.0
  O  O10  1  0.942  0.028  0.014  1.0
  O  O11  1  0.596  0.437  0.781  1.0
  O  O12  1  0.470  0.276  0.441  1.0
  O  O13  1  0.674  0.805  0.339  1.0
  O  O14  1  0.895  0.882  0.456  1.0
  O  O15  1  0.579  0.462  0.581  1.0
[/CIF]
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The material described by Li3VO12 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(6) atom. In the second Li site, Li(2) is bonded in a tetrahedral geometry to one O(10), one O(5), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one O(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one O(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one O(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one O(11) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one O(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one O(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one O(12) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one O(11) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one O(10) and one O(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one O(8) and one O(9) atom. is represented by the CIF card [CIF]
data_Li3VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.683
_cell_length_b   5.968
_cell_length_c   6.483
_cell_angle_alpha   97.863
_cell_angle_beta   97.563
_cell_angle_gamma   99.581
_symmetry_Int_Tables_number   1
_cell_volume   212.070
_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  0.984  0.414  0.399  1.0
  Li  Li1  1  0.406  0.940  0.476  1.0
  Li  Li2  1  0.617  0.754  0.010  1.0
  V  V3  1  0.158  0.283  0.915  1.0
  O  O4  1  0.057  0.315  0.670  1.0
  O  O5  1  0.904  0.251  0.087  1.0
  O  O6  1  0.319  0.531  0.053  1.0
  O  O7  1  0.384  0.060  0.948  1.0
  O  O8  1  0.464  0.937  0.795  1.0
  O  O9  1  0.063  0.753  0.402  1.0
  O  O10  1  0.942  0.028  0.014  1.0
  O  O11  1  0.596  0.437  0.781  1.0
  O  O12  1  0.470  0.276  0.441  1.0
  O  O13  1  0.674  0.805  0.339  1.0
  O  O14  1  0.895  0.882  0.456  1.0
  O  O15  1  0.579  0.462  0.581  1.0
[/CIF]
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