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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009644.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_9009644
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 refinement
;
_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_formula_structural     K2CO3
_chemical_formula_sum            'C K2 O3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.703
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.63961
_cell_length_b                   9.83912
_cell_length_c                   6.87407
_cell_volume                     377.042
_database_code_amcsd             0013249
_exptl_crystal_density_diffrn    2.435
_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        'K2 C O3'
_cod_database_code               9009644
_amcsd_formula_title             K2CO3
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,1/2+y,1/2-z
4 -x,-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
K1 0.01320 0.01340 0.04060 -0.00260 0.00900 -0.00040
K2 0.02930 0.02200 0.01820 0.00480 0.00550 0.00310
C 0.01160 0.01530 0.01600 -0.00040 0.00680 0.00030
O1 0.02400 0.01280 0.04050 0.00170 0.10900 0.00260
O2 0.01190 0.02140 0.04500 -0.00930 0.01370 -0.00440
O3 0.02740 0.02480 0.03670 0.00090 0.01590 -0.00770
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.24180 0.08310 0.21480
K2 0.73910 0.26020 0.97200
C 0.24550 0.41740 0.24890
O1 0.73680 0.04300 0.20140
O2 0.06310 0.34880 0.27700
O3 0.41470 0.36090 0.17180
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013249
