The material described by Li2VBPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Li2VBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   6.213
_cell_length_c   8.911
_cell_angle_alpha   90.002
_cell_angle_beta   93.239
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.895
_cell_formula_units_Z   2
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
  B  B0  1  0.260  0.750  0.060  1.0
  B  B1  1  0.740  0.250  0.940  1.0
  Li  Li2  1  0.750  0.525  0.184  1.0
  Li  Li3  1  0.750  0.975  0.184  1.0
  Li  Li4  1  0.250  0.475  0.816  1.0
  Li  Li5  1  0.250  0.025  0.816  1.0
  O  O6  1  0.717  0.250  0.087  1.0
  O  O7  1  0.283  0.750  0.913  1.0
  O  O8  1  0.026  0.750  0.136  1.0
  O  O9  1  0.974  0.250  0.864  1.0
  O  O10  1  0.462  0.750  0.175  1.0
  O  O11  1  0.538  0.250  0.825  1.0
  O  O12  1  0.858  0.750  0.414  1.0
  O  O13  1  0.141  0.250  0.586  1.0
  O  O14  1  0.573  0.250  0.474  1.0
  O  O15  1  0.427  0.750  0.526  1.0
  O  O16  1  0.202  0.054  0.340  1.0
  O  O17  1  0.202  0.446  0.340  1.0
  O  O18  1  0.798  0.554  0.660  1.0
  O  O19  1  0.798  0.946  0.660  1.0
  P  P20  1  0.282  0.250  0.440  1.0
  P  P21  1  0.718  0.750  0.560  1.0
  V  V22  1  0.212  0.750  0.328  1.0
  V  V23  1  0.788  0.250  0.672  1.0
[/CIF]
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The material described by Li2VBPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one B(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Li2VBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   6.213
_cell_length_c   8.911
_cell_angle_alpha   90.002
_cell_angle_beta   93.239
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.895
_cell_formula_units_Z   2
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
  B  B0  1  0.260  0.750  0.060  1.0
  B  B1  1  0.740  0.250  0.940  1.0
  Li  Li2  1  0.750  0.525  0.184  1.0
  Li  Li3  1  0.750  0.975  0.184  1.0
  Li  Li4  1  0.250  0.475  0.816  1.0
  Li  Li5  1  0.250  0.025  0.816  1.0
  O  O6  1  0.717  0.250  0.087  1.0
  O  O7  1  0.283  0.750  0.913  1.0
  O  O8  1  0.026  0.750  0.136  1.0
  O  O9  1  0.974  0.250  0.864  1.0
  O  O10  1  0.462  0.750  0.175  1.0
  O  O11  1  0.538  0.250  0.825  1.0
  O  O12  1  0.858  0.750  0.414  1.0
  O  O13  1  0.141  0.250  0.586  1.0
  O  O14  1  0.573  0.250  0.474  1.0
  O  O15  1  0.427  0.750  0.526  1.0
  O  O16  1  0.202  0.054  0.340  1.0
  O  O17  1  0.202  0.446  0.340  1.0
  O  O18  1  0.798  0.554  0.660  1.0
  O  O19  1  0.798  0.946  0.660  1.0
  P  P20  1  0.282  0.250  0.440  1.0
  P  P21  1  0.718  0.750  0.560  1.0
  V  V22  1  0.212  0.750  0.328  1.0
  V  V23  1  0.788  0.250  0.672  1.0
[/CIF]
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