#------------------------------------------------------------------------------
#$Date: 2023-05-01 11:34:50 +0200 (Mon 01 de May de 2023) $
#$Revision: 282929 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/89/1568985.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_1568985
loop_
_publ_author_name
'Makise, K.'
'Takei, T.'
'Saito, N.'
'Yamanaka, J.'
'Kumada, N.'
'Mori, H.'
'Ito, N.'
'Goto, T.'
_publ_section_title
;
 Crystal structure and ion-exchange properties of a lepidocrocite-like
 sodium titanate : Na0.75Li0.25Ti1.75O4-2H2O
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              170
_journal_page_last               177
_journal_paper_doi               10.1080/21870764.2023.2173849
_journal_volume                  11
_journal_year                    2023
_chemical_formula_sum            'H2 Li0.25 Na0.75 O6 Ti1.75'
_chemical_name_common            'Na0.75Li0.25Ti1.75O4 2H2O'
_space_group_IT_number           25
_space_group_name_Hall           'P 2 -2'
_space_group_name_H-M_alt        'P m m 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   2.9840(1)
_cell_length_b                   3.79970(1)
_cell_length_c                   11.4992(2)
_cell_volume                     130.381(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            NaTi2O4.cif
_cod_data_source_block           NaTi2O4-2H2O
_cod_original_cell_volume        130.381432
_cod_original_formula_sum        'Na0.75 Li0.25 Ti1.75 O6 H2'
_cod_database_code               1568985
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,z
4 -x,y,z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Na 0.627(7) 0.500000 0.500000 0.598(2) Biso 10.0(4) Na
TiLi1 0.875 0.500000 0.000000 0.999(2) Biso 0.8(2) Ti
LiTi1 0.125 0.500000 0.000000 0.999(2) Biso 0.8(2) Li
TiLi2 0.875 0.000000 0.500000 0.180(2) Biso 0.2(1) Ti
LiTi2 0.125 0.000000 0.500000 0.180(2) Biso 0.2(1) Li
O1 1.0 0.000000 0.000000 -0.093(3) Biso 0.5 O
O2 1.0 0.000000 0.000000 0.146(2) Biso 0.5 O
O3 1.0 0.500000 0.500000 0.277(3) Biso 0.2(2) O
O4 1.0 0.500000 0.500000 0.049(2) Biso 0.5 O
OH1 1.0 0.500000 0.000000 0.433 Biso 2.8(3) O
OH2 1.0 0.000000 0.500000 0.729 Biso 5.2(4) O
