The crystal structure described by LiVBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O5 square pyramids and corners with two equivalent Li(1)O4 tetrahedra. V(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO5 square pyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent V(1)O5 square pyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one B(2) atom to form distorted OLi2VB tetrahedra that share corners with four equivalent O(1)Li2VB tetrahedra and corners with four equivalent O(2)LiV2B tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one B(1) atom to form distorted OLiV2B tetrahedra that share corners with four equivalent O(1)Li2VB tetrahedra and corners with four equivalent O(2)LiV2B tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent V(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.182
_cell_length_b   8.206
_cell_length_c   8.209
_cell_angle_alpha   119.989
_cell_angle_beta   90.004
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   185.650
_cell_formula_units_Z   3
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  0.500  0.667  0.333  1.0
  B  B1  1  1.000  1.000  1.000  1.0
  B  B2  1  0.500  0.333  0.667  1.0
  Li  Li3  1  0.500  0.294  0.264  1.0
  Li  Li4  1  0.500  0.736  0.030  1.0
  Li  Li5  1  0.500  0.970  0.706  1.0
  O  O6  1  1.000  0.196  0.099  1.0
  O  O7  1  1.000  0.901  0.097  1.0
  O  O8  1  0.000  0.902  0.804  1.0
  O  O9  1  0.500  0.560  0.139  1.0
  O  O10  1  0.500  0.579  0.440  1.0
  O  O11  1  0.500  0.861  0.421  1.0
  O  O12  1  0.500  0.234  0.471  1.0
  O  O13  1  0.500  0.237  0.766  1.0
  O  O14  1  0.500  0.529  0.763  1.0
  V  V15  1  0.000  0.022  0.393  1.0
  V  V16  1  1.000  0.607  0.628  1.0
  V  V17  1  0.000  0.372  0.978  1.0
[/CIF]
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The crystal structure described by LiVBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O5 square pyramids and corners with two equivalent Li(1)O4 tetrahedra. V(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO5 square pyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent V(1)O5 square pyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one B(2) atom to form distorted OLi2VB tetrahedra that share corners with four equivalent O(1)Li2VB tetrahedra and corners with four equivalent O(2)LiV2B tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one B(1) atom to form distorted OLiV2B tetrahedra that share corners with four equivalent O(1)Li2VB tetrahedra and corners with four equivalent O(2)LiV2B tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent V(1), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.182
_cell_length_b   8.206
_cell_length_c   8.209
_cell_angle_alpha   119.989
_cell_angle_beta   90.004
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   185.650
_cell_formula_units_Z   3
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  0.500  0.667  0.333  1.0
  B  B1  1  1.000  1.000  1.000  1.0
  B  B2  1  0.500  0.333  0.667  1.0
  Li  Li3  1  0.500  0.294  0.264  1.0
  Li  Li4  1  0.500  0.736  0.030  1.0
  Li  Li5  1  0.500  0.970  0.706  1.0
  O  O6  1  1.000  0.196  0.099  1.0
  O  O7  1  1.000  0.901  0.097  1.0
  O  O8  1  0.000  0.902  0.804  1.0
  O  O9  1  0.500  0.560  0.139  1.0
  O  O10  1  0.500  0.579  0.440  1.0
  O  O11  1  0.500  0.861  0.421  1.0
  O  O12  1  0.500  0.234  0.471  1.0
  O  O13  1  0.500  0.237  0.766  1.0
  O  O14  1  0.500  0.529  0.763  1.0
  V  V15  1  0.000  0.022  0.393  1.0
  V  V16  1  1.000  0.607  0.628  1.0
  V  V17  1  0.000  0.372  0.978  1.0
[/CIF]
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