data_1101077
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2005
_journal_volume  61
_journal_page_first  i137
_journal_page_last  i139
_publ_section_title
;
Lithium divanadate spinel, LiV~2~O~4~
;
loop_
_publ_author_name
  'Matsushita, Yoshitaka'
  'Yamaura, Jun-Ichi'
  'Ueda, Yutaka'
_chemical_formula_moiety  'Li O4 V2'
_chemical_formula_sum  'Li O4 V2'
_chemical_formula_iupac  'Li O4 V2'
_chemical_formula_weight  172.82
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y+1/4, -z+1/4'
  '-x+3/4, -y+1/4, z+1/2'
  '-x+3/4, y, -z+3/4'
  '-y, x+1/4, z+1/4'
  'y+3/4, x+1/4, -z+1/2'
  'y+3/4, -x, z+3/4'
  '-y, -x, -z'
  'y, z, x'
  '-y+3/4, -z+1/4, x+1/2'
  'y, -z+1/4, -x+1/4'
  '-y+3/4, z, -x+3/4'
  '-z, y+1/4, x+1/4'
  '-z, -y, -x'
  'z+3/4, -y, x+3/4'
  'z+3/4, y+1/4, -x+1/2'
  'z, x, y'
  '-z+1/4, x+1/2, -y+3/4'
  '-z+1/4, -x+1/4, y'
  'z, -x+3/4, -y+3/4'
  '-x, -z, -y'
  '-x, z+3/4, y+3/4'
  'x+1/4, -z+1/2, y+3/4'
  'x+3/4, z+1/4, -y+1/2'
  'x, y+1/2, z+1/2'
  'x, -y+3/4, -z+3/4'
  '-x+3/4, -y+3/4, z+1'
  '-x+3/4, y+1/2, -z+5/4'
  '-y, x+3/4, z+3/4'
  'y+3/4, x+3/4, -z+1'
  'y+3/4, -x+1/2, z+5/4'
  '-y, -x+1/2, -z+1/2'
  'y, z+1/2, x+1/2'
  '-y+3/4, -z+3/4, x+1'
  'y, -z+3/4, -x+3/4'
  '-y+3/4, z+1/2, -x+5/4'
  '-z, y+3/4, x+3/4'
  '-z, -y+1/2, -x+1/2'
  'z+3/4, -y+1/2, x+5/4'
  'z+3/4, y+3/4, -x+1'
  'z, x+1/2, y+1/2'
  '-z+1/4, x+1, -y+5/4'
  '-z+1/4, -x+3/4, y+1/2'
  'z, -x+5/4, -y+5/4'
  '-x, -z+1/2, -y+1/2'
  '-x, z+5/4, y+5/4'
  'x+1/4, -z+1, y+5/4'
  'x+3/4, z+3/4, -y+1'
  'x+1/2, y, z+1/2'
  'x+1/2, -y+1/4, -z+3/4'
  '-x+5/4, -y+1/4, z+1'
  '-x+5/4, y, -z+5/4'
  '-y+1/2, x+1/4, z+3/4'
  'y+5/4, x+1/4, -z+1'
  'y+5/4, -x, z+5/4'
  '-y+1/2, -x, -z+1/2'
  'y+1/2, z, x+1/2'
  '-y+5/4, -z+1/4, x+1'
  'y+1/2, -z+1/4, -x+3/4'
  '-y+5/4, z, -x+5/4'
  '-z+1/2, y+1/4, x+3/4'
  '-z+1/2, -y, -x+1/2'
  'z+5/4, -y, x+5/4'
  'z+5/4, y+1/4, -x+1'
  'z+1/2, x, y+1/2'
  '-z+3/4, x+1/2, -y+5/4'
  '-z+3/4, -x+1/4, y+1/2'
  'z+1/2, -x+3/4, -y+5/4'
  '-x+1/2, -z, -y+1/2'
  '-x+1/2, z+3/4, y+5/4'
  'x+3/4, -z+1/2, y+5/4'
  'x+5/4, z+1/4, -y+1'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+3/4, -z+1/4'
  '-x+5/4, -y+3/4, z+1/2'
  '-x+5/4, y+1/2, -z+3/4'
  '-y+1/2, x+3/4, z+1/4'
  'y+5/4, x+3/4, -z+1/2'
  'y+5/4, -x+1/2, z+3/4'
  '-y+1/2, -x+1/2, -z'
  'y+1/2, z+1/2, x'
  '-y+5/4, -z+3/4, x+1/2'
  'y+1/2, -z+3/4, -x+1/4'
  '-y+5/4, z+1/2, -x+3/4'
  '-z+1/2, y+3/4, x+1/4'
  '-z+1/2, -y+1/2, -x'
  'z+5/4, -y+1/2, x+3/4'
  'z+5/4, y+3/4, -x+1/2'
  'z+1/2, x+1/2, y'
  '-z+3/4, x+1, -y+3/4'
  '-z+3/4, -x+3/4, y'
  'z+1/2, -x+5/4, -y+3/4'
  '-x+1/2, -z+1/2, -y'
  '-x+1/2, z+5/4, y+3/4'
  'x+3/4, -z+1, y+3/4'
  'x+5/4, z+3/4, -y+1/2'
  '-x, -y, -z'
  '-x, y-1/4, z-1/4'
  'x-3/4, y-1/4, -z-1/2'
  'x-3/4, -y, z-3/4'
  'y, -x-1/4, -z-1/4'
  '-y-3/4, -x-1/4, z-1/2'
  '-y-3/4, x, -z-3/4'
  'y, x, z'
  '-y, -z, -x'
  'y-3/4, z-1/4, -x-1/2'
  '-y, z-1/4, x-1/4'
  'y-3/4, -z, x-3/4'
  'z, -y-1/4, -x-1/4'
  'z, y, x'
  '-z-3/4, y, -x-3/4'
  '-z-3/4, -y-1/4, x-1/2'
  '-z, -x, -y'
  'z-1/4, -x-1/2, y-3/4'
  'z-1/4, x-1/4, -y'
  '-z, x-3/4, y-3/4'
  'x, z, y'
  'x, -z-3/4, -y-3/4'
  '-x-1/4, z-1/2, -y-3/4'
  '-x-3/4, -z-1/4, y-1/2'
  '-x, -y+1/2, -z+1/2'
  '-x, y+1/4, z+1/4'
  'x-3/4, y+1/4, -z'
  'x-3/4, -y+1/2, z-1/4'
  'y, -x+1/4, -z+1/4'
  '-y-3/4, -x+1/4, z'
  '-y-3/4, x+1/2, -z-1/4'
  'y, x+1/2, z+1/2'
  '-y, -z+1/2, -x+1/2'
  'y-3/4, z+1/4, -x'
  '-y, z+1/4, x+1/4'
  'y-3/4, -z+1/2, x-1/4'
  'z, -y+1/4, -x+1/4'
  'z, y+1/2, x+1/2'
  '-z-3/4, y+1/2, -x-1/4'
  '-z-3/4, -y+1/4, x'
  '-z, -x+1/2, -y+1/2'
  'z-1/4, -x, y-1/4'
  'z-1/4, x+1/4, -y+1/2'
  '-z, x-1/4, y-1/4'
  'x, z+1/2, y+1/2'
  'x, -z-1/4, -y-1/4'
  '-x-1/4, z, -y-1/4'
  '-x-3/4, -z+1/4, y'
  '-x+1/2, -y, -z+1/2'
  '-x+1/2, y-1/4, z+1/4'
  'x-1/4, y-1/4, -z'
  'x-1/4, -y, z-1/4'
  'y+1/2, -x-1/4, -z+1/4'
  '-y-1/4, -x-1/4, z'
  '-y-1/4, x, -z-1/4'
  'y+1/2, x, z+1/2'
  '-y+1/2, -z, -x+1/2'
  'y-1/4, z-1/4, -x'
  '-y+1/2, z-1/4, x+1/4'
  'y-1/4, -z, x-1/4'
  'z+1/2, -y-1/4, -x+1/4'
  'z+1/2, y, x+1/2'
  '-z-1/4, y, -x-1/4'
  '-z-1/4, -y-1/4, x'
  '-z+1/2, -x, -y+1/2'
  'z+1/4, -x-1/2, y-1/4'
  'z+1/4, x-1/4, -y+1/2'
  '-z+1/2, x-3/4, y-1/4'
  'x+1/2, z, y+1/2'
  'x+1/2, -z-3/4, -y-1/4'
  '-x+1/4, z-1/2, -y-1/4'
  '-x-1/4, -z-1/4, y'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/4, z-1/4'
  'x-1/4, y+1/4, -z-1/2'
  'x-1/4, -y+1/2, z-3/4'
  'y+1/2, -x+1/4, -z-1/4'
  '-y-1/4, -x+1/4, z-1/2'
  '-y-1/4, x+1/2, -z-3/4'
  'y+1/2, x+1/2, z'
  '-y+1/2, -z+1/2, -x'
  'y-1/4, z+1/4, -x-1/2'
  '-y+1/2, z+1/4, x-1/4'
  'y-1/4, -z+1/2, x-3/4'
  'z+1/2, -y+1/4, -x-1/4'
  'z+1/2, y+1/2, x'
  '-z-1/4, y+1/2, -x-3/4'
  '-z-1/4, -y+1/4, x-1/2'
  '-z+1/2, -x+1/2, -y'
  'z+1/4, -x, y-3/4'
  'z+1/4, x+1/4, -y'
  '-z+1/2, x-1/4, y-3/4'
  'x+1/2, z+1/2, y'
  'x+1/2, -z-1/4, -y-3/4'
  '-x+1/4, z, -y-3/4'
  '-x-1/4, -z+1/4, y-1/2'
_cell_length_a  8.2437(2)
_cell_length_b  8.2437(2)
_cell_length_c  8.2437(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  560.23(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  4.098
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  V 0.5000 0.5000 0.5000 0.00625(2) Uani d SP 1.00 . . V
  O 0.26147(9) 0.26147 0.26147 0.00663(3) Uani d SP 1.00 . . O
  Li 0.1250 0.1250 0.1250 0.00740(10)
  Uani d SP 1.00 . . Li
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  V 0.00630(10)
  0.0063 0.0063 -0.00024(3) -0.0002 -0.0002
  O 0.0066(2) 0.0066 0.0066 0.0003(4) -0.0003 -0.0003
  Li 0.0074(8) 0.0074 0.0074 0.0000 0.0000 0.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  V V 2_566 2.9147(4) y
  V V 27_554 2.9147(4) n
  V V 26 2.9147(4) n
  V V 4 2.9147(4) n
  V V 51_564 2.9147(4) n
  V O 100_666 1.9709(7) y
  V O 122_655 1.9709(7) n
  V O 27_554 1.9709(7) n
  Li O 2 1.9487(5) y
  O V 27_554 1.9709(7) no
  O V 4 1.9709(7) no
  V O 100_666 1.9709(7) no
  V O 122_655 1.9709(7) no
  V O 27_554 1.9709(7) no
  V O 26 1.9709(7) no
  V O 4 1.9709(7) no
  V O 123_656 1.9709(7) no
  V V 2_566 2.9147(4) no
  V V 26 2.9147(4) no
  V V 27_554 2.9147(4) no
  V V 51_564 2.9147(4) no
  V V 4 2.9147(4) no
  Li O 52_454 1.9487(5) no
  Li O 2 1.9487(5) no
  Li O 51_454 1.9487(5) no