#------------------------------------------------------------------------------
#$Date: 2025-01-08 17:08:34 +0200 (Wed, 08 Jan 2025) $
#$Revision: 297227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548824.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_1548824
loop_
_publ_author_name
'Zhao, Qing'
'Kulik, Heather J.'
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Fe (C O3)'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_chemical_name_structure_type    Calcite-CaCO3(hR10)
_chemical_name_systematic        'Iron carbonate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             2011-08-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.694(1)
_cell_length_b                   4.694(1)
_cell_length_c                   15.43(1)
_cell_volume                     294.4(2)
_exptl_crystal_density_diffrn    3.92
_cod_data_source_file            FeCO3.cif
_cod_data_source_block           169789-ICSD
_cod_original_cell_volume        294.43
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'C1 Fe1 O3'
_cod_related_same_structure_entry_code 9015534
_cod_database_code               1548824
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z+1/2'
2 '-x, -x+y, -z+1/2'
3 'y, x, -z+1/2'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z+1/2'
8 'x, x-y, z+1/2'
9 '-y, -x, z+1/2'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+5/6'
14 '-x+2/3, -x+y+1/3, -z+5/6'
15 'y+2/3, x+1/3, -z+5/6'
16 'x-y+2/3, x+1/3, -z+1/3'
17 'y+2/3, -x+y+1/3, -z+1/3'
18 '-x+2/3, -y+1/3, -z+1/3'
19 '-x+y+2/3, y+1/3, z+5/6'
20 'x+2/3, x-y+1/3, z+5/6'
21 '-y+2/3, -x+1/3, z+5/6'
22 '-x+y+2/3, -x+1/3, z+1/3'
23 '-y+2/3, x-y+1/3, z+1/3'
24 'x+2/3, y+1/3, z+1/3'
25 'x-y+1/3, -y+2/3, -z+1/6'
26 '-x+1/3, -x+y+2/3, -z+1/6'
27 'y+1/3, x+2/3, -z+1/6'
28 'x-y+1/3, x+2/3, -z+2/3'
29 'y+1/3, -x+y+2/3, -z+2/3'
30 '-x+1/3, -y+2/3, -z+2/3'
31 '-x+y+1/3, y+2/3, z+1/6'
32 'x+1/3, x-y+2/3, z+1/6'
33 '-y+1/3, -x+2/3, z+1/6'
34 '-x+y+1/3, -x+2/3, z+2/3'
35 '-y+1/3, x-y+2/3, z+2/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Fe1 Fe2+ 6 b 0 0 0 0.0087(9) 1. 0
C1 C4+ 6 a 0 0 0.25 . 1. 0
O1 O2- 18 e 0.2744(6) 0 0.25 0.010(1) 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2
C4+ 4
O2- -2
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
_citation_doi
_citation_title
primary 'Physical Review B: Condensed Matter and Materials Physics' 2010 82
064110-1 064110-7 PRBMDO 10.1103/PhysRevB.82.064110
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing
 transition
;
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-08T15:17:04+02:00
;
 Updated bibliographic information. Added more details to the CITATION data
 loop.
;
2 'Vaitkus, Antanas' 2025-01-08T17:05:50+02:00
;
 Marked entry as describing the same crystal as entry 9015534.
;
