data_2006165
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  528
_journal_page_last  530
_publ_section_title
;
Electrochemically Lithiated Vanadium Oxide, Li~2~V~6~O~13~
;
loop_
_publ_author_name
 'Bergstr\"om, \"Orjan'
 'Gustafsson, Torbj\"orn'
 'Thomas, John O.'
_chemical_formula_sum  'Li2 V6 O13'
_chemical_formula_weight  527.52
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 x,-y,z
 -x,y,-x
 -x,-y,-z
 1/2+x,1/2+y,z
 1/2+x,1/2-y,z
 1/2-x,1/2+y,-x
 1/2-x,1/2-y,-z
 1/2-x,1/2+y,-z
 -x,y,-z
_cell_length_a  11.857(6)
_cell_length_b  3.660(2)
_cell_length_c  10.909(6)
_cell_angle_alpha  90.0
_cell_angle_beta  100.43(4)
_cell_angle_gamma  90.0
_cell_volume  465.6(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  3.76
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .040
_refine_ls_wR_factor_obs  .055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
 V1 .354360(10)
  0 .046780(10)
  .00543(3) Uij ? ? V
 V2 .409220(10)
  0 .394630(10)
  .00556(4) Uij ? ? V
 V3 .709020(10)
  0 .363500(10)
  .00561(3) Uij ? ? V
 O1 .18027(5) 0 .00799(5) .0074(2) Uij ? ? O
 O2 .87936(5) 0 .37472(5) .0075(2) Uij ? ? O
 O3 .23984(5) 0 .40683(6) .0095(2) Uij ? ? O
 O4 .5 0 0 .0111(3) Uij ? ? O
 O5 .39003(6) 0 .19866(5) .0115(2) Uij ? ? O
 O6 .65783(6) 0 .21349(6) .0131(2) Uij ? ? O
 O7 .56855(5) 0 .42661(5) .0070(2) Uij ? ? O
 Li .0855(3) 0 .1368(3) .037(2) Uij ? ? 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
_atom_site_aniso_type_symbol
 V1 .00506(4) .00451(4) .00635(4) .000000 .00002(3) .000000 V
 V2 .00422(4) .00452(4) .00793(4) .000000 .00108(3) .000000 V
 V3 .00443(4) .00450(4) .00774(4) .000000 .00069(4) .000000 V
 O1 .0064(2) .0056(2) .0100(2) .000000 .0010(2) .000000 O
 O2 .0063(2) .0053(2) .0110(2) .000000 .0016(2) .000000 O
 O3 .0062(2) .0046(2) .0181(3) .000000 .0037(2) .000000 O
 O4 .0066(3) .0160(4) .0110(3) .000000 .0023(2) .000000 O
 O5 .0140(2) .0132(2) .0072(2) .000000 .0021(2) .000000 O
 O6 .0122(2) .0175(3) .0091(2) .000000 .0004(2) .000000 O
 O7 .0047(2) .0091(2) .0073(2) .000000 .0012(2) .000000 O
 Li .046(2) .041(2) .031(2) .000000 .027(2) .000000 Li
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 V1 O5 . . 1.6340(10)
  yes
 V1 O4 . . 1.8870(10)
  yes
 V1 O1 . 9_545 1.9460(10)
   yes
 V1 O1 . 8_555 1.9460(10)
   yes
 V1 O1 . . 2.0310(10)
  yes
 V1 O6 . 10_655 2.8170(10)
 yes
 V1 Li . 9_545 2.896(2) yes
 V1 Li . 8_555 2.896(2) yes
 V2 O7 . . 1.8580(10)
  yes
 V2 O7 . 10_656 1.9200(10)
 yes
 V2 O2 . 5_455 1.8690(10)
   yes
 V2 O2 . 5_445 1.8690(10)
   yes
 V2 O3 . . 2.0370(10)
  yes
 V2 O5 . . 2.1090(10)
  yes
 V2 V2 . 10_656 2.8510(10)
 yes
 V2 V3 . 5_445 2.9680(10)
   yes
 V2 V3 . 5_455 2.9680(10)
   yes
 V3 O6 . . 1.6390(10)
  yes
 V3 O3 . 5_545 1.9090(10)
   yes
 V3 O3 . 5_555 1.9090(10)
   yes
 V3 O7 . . 1.9140(10)
  yes
 V3 O2 . . 2.0010(10)
  yes
 V3 O3 . 10_656 2.4690(10)
 yes
 V3 V2 . . 2.9680(10)
  no
 O1 V1 . . 1.9460(10)
  no
 O1 Li . . 1.952(3) no
 O1 V1 . . 2.0310(10)
  no
 O1 O1 . . 2.4940(10)
  no
 O1 O4 . . 2.8030(10)
  no
 O1 O5 . . 2.9060(10)
  no
 O1 O5 . . 2.939(2) no
 O1 O6 . . 2.9430(10)
  no
 O2 V2 . . 1.8690(10)
  no
 O2 V3 . . 2.0010(10)
  no
 O2 O3 . . 2.5330(10)
  no
 O2 O5 . . 2.6720(10)
  no
 O2 O7 . . 2.8180(10)
  no
 O2 O7 . . 2.8710(10)
  no
 O2 O6 . . 2.884(2) no
 O2 O3 . . 2.983(2) no
 O3 V3 . . 1.9090(10)
  no
 O3 V2 . . 2.0370(10)
  no
 O3 V3 . . 2.4690(10)
  no
 O3 O2 . . 2.5330(10)
  no
 O3 O7 . . 2.6400(10)
  no
 O3 O3 . . 2.7130(10)
  no
 O3 O7 . . 2.7710(10)
  no
 O3 O6 . . 2.8290(10)
  no
 O3 O2 . . 2.983(2) no
 O4 V1 . . 1.8870(10)
  no
 O4 Li . . 2.461(2) no
 O4 O6 . . 2.711(2) no
 O4 O5 . . 2.7240(10)
  no
 O4 O1 . . 2.8030(10)
  no
 O5 V1 . . 1.6340(10)
  no
 O5 V2 . . 2.1090(10)
  no
 O5 O2 . . 2.6720(10)
  no
 O5 O4 . . 2.7240(10)
  no
 O5 O1 . . 2.9060(10)
  no
 O5 O1 . . 2.939(2) no
 O5 O7 . . 2.960(2) no
 O6 V3 . . 1.6390(10)
  no
 O6 Li . . 2.127(2) no
 O6 O4 . . 2.711(2) no
 O6 O7 . . 2.7230(10)
  no
 O6 V1 . . 2.817(2) no
 O6 O3 . . 2.8290(10)
  no
 O6 O2 . . 2.884(2) no
 O6 O1 . . 2.9430(10)
  no
 O7 V2 . . 1.8580(10)
  no
 O7 V3 . . 1.9140(10)
  no
 O7 V2 . . 1.9200(10)
  no
 O7 O7 . . 2.480(2) no
 O7 O3 . . 2.640(2) no
 O7 O6 . . 2.7230(10)
  no
 O7 O3 . . 2.7710(10)
  no
 O7 O2 . . 2.8180(10)
  no
 O7 O2 . . 2.8710(10)
  no
 O7 O5 . . 2.960(2) no
 Li O1 . . 1.952(3) yes
 Li O6 . 5_445 2.127(2) yes
 Li O6 . 5_455 2.127(2) yes
 Li O4 . 5_445 2.461(2) yes
 Li O4 . 5_455 2.461(2) yes
 Li V1 . 9_545 2.896(2) yes
 Li V1 . 8_555 2.896(2) yes