#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/74/9017441.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_9017441
loop_
_publ_author_name
'Marx, N.'
'Croguennec, L.'
'Carlier, D.'
'Wattiaux, A.'
'Le Cras, F.'
'Suard, E.'
'Delmas, C.'
_publ_section_title
;
 The structure of tavorite LiFePO4(OH) from diffraction and GGA + U
 studies and its preliminary electrochemical characterization
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              5108
_journal_page_last               5116
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H Li O5 P'
_chemical_name_mineral           Tavorite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.359
_cell_angle_beta                 97.733
_cell_angle_gamma                106.359
_cell_length_a                   5.3528
_cell_length_b                   7.2896
_cell_length_c                   5.1187
_cell_volume                     174.984
_database_code_amcsd             0020848
_exptl_crystal_density_diffrn    3.317
_cod_data_source_file            inputs/fixed/downloads/14/14915.cif
_cod_data_source_block           14915
_cod_original_formula_sum        'Li Fe P O5 H'
_cod_database_code               9017441
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li 0.61000 0.18700 0.25500 0.01773
Fe1 0.00000 0.50000 0.00000 0.00633
Fe2 0.00000 0.00000 0.00000 0.01267
P 0.63800 0.76900 0.32600 0.00633
O1 0.66000 0.87900 0.11200 0.00887
O2 0.33800 0.66400 0.31300 0.01267
O3 0.95000 0.27800 0.16300 0.00887
O4 0.78900 0.61400 0.26800 0.01267
O5 0.24100 0.06600 0.36700 0.01140
H 0.06900 0.34200 0.35500 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020848
