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#$Date: 2025-08-23 02:11:47 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301881 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/96/9009642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009642
loop_
_publ_author_name
'Idemoto, Y.'
'Richardson, J. W.'
'Koura, N.'
'Kohara, S.'
'Loong, C. K.'
_publ_section_title
;
 Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1)
 by neutron powder diffraction analysis
 Sample: neutron powder diffraction of melt and quench product
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              363
_journal_page_last               376
_journal_paper_doi               10.1016/S0022-3697(97)00209-6
_journal_volume                  59
_journal_year                    1998
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Li2 O3'
_chemical_name_mineral           Zabuyelite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.677
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.35263
_cell_length_b                   4.97353
_cell_length_c                   6.18942
_cell_volume                     233.640
_database_code_amcsd             0013247
_exptl_crystal_density_diffrn    2.101
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_formula_sum        'Li2 C O3'
_cod_database_code               9009642
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,-z
8 1/2-x,1/2-y,-z
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
Li 0.00950 0.01980 0.03220 -0.00180 0.01090 -0.00700
C 0.01100 0.00860 0.02410 0.00000 0.00890 0.00000
O1 0.01420 0.00420 0.04940 0.00000 0.01430 0.00000
O2 0.00880 0.00970 0.03290 0.00400 0.01010 0.00180
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li 0.19550 0.44430 0.83120
C 0.00000 0.06760 0.25000
O1 0.00000 0.32310 0.25000
O2 0.14680 -0.06340 0.31360
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013247
2 PubChem 11125
