#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100332.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_2100332
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  608
_journal_page_last  615
_publ_section_title
;
X-Ray Diffraction Study for One-Dimensional Ion Conductors
K~x~(Ga~1-y~Al~y~)~2+x~Ti~2-x~O~7~ (x=0.14, y=0.10, 0.23, 0.39)
;
loop_
_publ_author_name
  'Michiue, Yuichi'
  'Yoshikado, Shinzo'
_chemical_formula_sum  'Al0.21 Ga1.93 K0.152 O7 Ti1.86'
_chemical_formula_weight  347.2
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -y,x,z
  3 -x,-y,z
  4 y,-x,z
  5 -x,-y,-z
  6 y,-x,-z
  7 x,y,-z
  8 -y,x,-z
  9 1/2+x,1/2+y,1/2+z
  10 1/2-y,1/2+x,1/2+z
  11 1/2-x,1/2-y,1/2+z
  12 1/2+y,1/2-x,1/2+z
  13 1/2-x,1/2-y,1/2-z
  14 1/2+y,1/2-x,1/2-z
  15 1/2+x,1/2+y,1/2-z
  16 1/2-y,1/2+x,1/2-z
_cell_length_a  18.0971(16)
_cell_length_b  18.0971(16)
_cell_length_c  2.9916(19)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  979.8(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  4.706(3)
_diffrn_ambient_temperature  298
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
  K1 0 0 0.234(3) 0.089(6) Uani d . 0.303(3) . . K
  Ga1 0.118144(10) 0.162373(10) 0.5 0.00472(4) Uani d . 0.9326(14) . . Ga
  Al1 0.118144 0.162373 0.5 0.00472 Uani d . 0.0640(16) . . Al
  Ga2 0.203530(11) 0.310781(11) 0 0.00525(5) Uani d . 0.756(5) . . Ga
  Al2 0.203530 0.310781 0 0.00525 Uani d . 0.077(14) . . Al
  Ti2 0.203530 0.310781 0 0.00525 Uani d . 0.166(13) . . Ti
  Ti3 0.221445(15) 0.035922(14) 0 0.00593(6) Uani d . 0.730(13) . . Ti
  Ga3 0.221445 0.035922 0 0.00593 Uani d . 0.202(6) . . Ga
  Al3 0.221445 0.035922 0 0.00593 Uani d . 0.069(14) . . Al
  Ti4 0.119442(18) 0.542960(17) 0 0.00905(6) Uani d . 0.964(2) . . Ti
  Ga4 0.119442 0.542960 0 0.00905 Uani d . 0.036(2) . . Ga
  Ga5 0.057(3) 0.100(3) 0.5 0.01 Uiso d . 0.0034(8) . . Ga
  O1 0.40977(7) 0.02065(6) 0 0.0059(2) Uani d . 1 . . O
  O2 0.39445(6) 0.15152(6) 0.5 0.0057(2) Uani d . 1 . . O
  O3 0.28044(6) 0.00190(7) 0.5 0.0063(2) Uani d . 1 . . O
  O4 0.26450(7) 0.13104(6) 0 0.0061(2) Uani d . 1 . . O
  O5 0.18949(6) 0.23637(6) 0.5 0.0053(2) Uani d . 1 . . O
  O6 0.15538(6) 0.06769(6) 0.5 0.0062(2) Uani d . 1 . . O
  O7 0.06143(6) 0.16830(7) 0 0.0070(2) Uani d . 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
_atom_site_aniso_type_symbol
  K1 0.052(2) 0.052(2) 0.163(19) 0 0 0 K
  Ga1 0.00498(7) 0.00556(7) 0.00361(7) -0.00019(5) 0 0 Ga
  Ga2 0.00549(8) 0.00657(8) 0.00370(8) 0.00028(5) 0 0 Ga
  Ti3 0.00858(10) 0.00475(9) 0.00446(10) 0.00003(7) 0 0 Ti
  Ti4 0.01043(11) 0.00974(11) 0.00697(11) -0.00056(8) 0 0 Ti
  O1 0.0081(4) 0.0042(3) 0.0054(4) -0.0015(3) 0 0 O
  O2 0.0058(4) 0.0066(4) 0.0046(4) 0.0006(3) 0 0 O
  O3 0.0050(4) 0.0079(4) 0.0060(4) 0.0026(3) 0 0 O
  O4 0.0088(4) 0.0048(3) 0.0048(4) -0.0013(3) 0 0 O
  O5 0.0062(4) 0.0051(3) 0.0045(4) -0.0004(3) 0 0 O
  O6 0.0065(4) 0.0072(4) 0.0049(4) 0.0024(3) 0 0 O
  O7 0.0055(4) 0.0120(4) 0.0035(4) 0.0030(3) 0 0 O
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
  Ga1 O5 . . 1.8602(11) no
  Ga1 O6 . . 1.8413(12) no
  Ga1 O7 . . 1.8172(7) no
  Ga1 O7 . 1_556 1.8172(7) no
  Ga2 O2 . 13_555 1.8998(12) no
  Ga2 O4 . 13_554 1.9185(7) no
  Ga2 O4 . 13_555 1.9185(7) no
  Ga2 O5 . 1_554 2.0286(8) no
  Ga2 O5 . . 2.0286(8) no
  Ga2 O5 . 13_555 2.1158(11) no
  Ti3 O3 . 1_554 1.9381(7) no
  Ti3 O3 . . 1.9381(7) no
  Ti3 O4 . . 1.8895(12) no
  Ti3 O6 . 1_554 1.9993(8) no
  Ti3 O6 . . 1.9993(8) no
  Ti3 O7 . 6_555 2.0072(12) no
  Ti4 O1 . 13_554 1.9602(7) no
  Ti4 O1 . 13_555 1.9602(7) no
  Ti4 O1 . 6_565 1.9819(11) no
  Ti4 O2 . 6_565 1.9641(8) no
  Ti4 O2 . 6_566 1.9641(8) no
  Ti4 O3 . 13_555 1.9855(12) no
  Ga5 O6 . . 1.88(6) no
  Ga5 O6 . 2_555 2.47(6) no
  Ga5 O7 . . 1.95(4) no
  Ga5 O7 . 1_556 1.95(4) no
_cod_database_code 2100332