#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006996
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  176
_journal_page_last  177
_publ_section_title
;
Li~2~VOSiO~4~: a Natisite-Type Structure
;
loop_
_publ_author_name
  'Rangan, Krishnaswamy Kasthuri'
  'Piffard, Yves'
  'Joubert, Olivier'
  'Tournoux, Michel'
_chemical_formula_moiety  'Li2 O5 Si V'
_chemical_formula_sum  'Li2 O5 Si V'
_chemical_formula_iupac  'Li2 V O Si O4'
_chemical_formula_weight  172.91
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-y+1/2, x, z'
  'y, -x+1/2, z'
  '-x, y+1/2, -z'
  'x+1/2, -y, -z'
  'y+1/2, x+1/2, -z'
  '-y, -x, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'y-1/2, -x, -z'
  '-y, x-1/2, -z'
  'x, -y-1/2, z'
  '-x-1/2, y, z'
  '-y-1/2, -x-1/2, z'
  'y, x, z'
_cell_length_a  6.3550(9)
_cell_length_b  6.3550(9)
_cell_length_c  4.4490(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  179.68(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.196
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .0453
_refine_ls_wR_factor_obs  .0771
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Li  .5000  .0000  .5000  .022(3) Uiso d S 1 . Li
  V  .2500  .2500  .0857(4)  .0037(3) Uani d S 1 . V
  Si  .7500  .2500  .0000  .0027(5) Uani d S 1 . Si
  O1  .5433(4)  .2500  .2180(7)  .0057(6) Uani d S 1 . O
  O2  .2500  .2500  -.2791(14)  .0117(14) Uani d S 1 . O
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  .0037(4)  .0037(4)  .0038(7)  .000  .000  .000
  Si  .0026(6)  .0026(6)  .0028(10)  .000  .000  .000
  O1  .0028(12)  .0070(13)  .0073(14)  .000  .0006(12)  .000
  O2  .016(2)  .016(2)  .004(3)  .000  .000  .000
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
  Li O1 12_656 2.043(2) yes
  Li O1 4 2.043(2) ?
  Li O1 9_656 2.043(2) ?
  Li O1 . 2.043(2) ?
  Li O2 9_655 2.452(2) yes
  Li O2 1_556 2.452(2) ?
  Li V . 2.9057(11) ?
  Li V 9_656 2.9057(11) ?
  Li Si 9_655 3.1617(4) ?
  Li Si 1_556 3.1617(4) ?
  Li Si . 3.1617(4) ?
  Li Si 9_656 3.1617(4) ?
  V O2 . 1.623(6) yes
  V O1 3 1.955(3) yes
  V O1 4 1.955(3) ?
  V O1 2 1.955(3) ?
  V O1 . 1.955(3) ?
  V Li 3 2.9057(11) ?
  V Li 2 2.9057(11) ?
  V Li 4 2.9057(11) ?
  Si O1 . 1.633(3) yes
  Si O1 12_655 1.633(3) ?
  Si O1 2_655 1.633(3) ?
  Si O1 11_665 1.633(3) ?
  Si Li 1_554 3.1617(4) ?
  Si Li 2_655 3.1617(4) ?
  Si Li 3_554 3.1617(4) ?
  Si Li 3 3.1617(4) ?
  Si Li 4_654 3.1617(4) ?
  Si Li 4_655 3.1617(4) ?
  Si Li 2_654 3.1617(4) ?
  O1 Li 3 2.043(2) ?
  O2 Li 4_554 2.452(2) ?
  O2 Li 3_554 2.452(2) ?
  O2 Li 1_554 2.452(2) ?
  O2 Li 2_554 2.452(2) ?