data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Yabuuchi, Naoaki'
'Yamakawa, Yuto'
'Yoshii, Kazuhiro'
'Komaba, Shinichi'

_publ_contact_author_name        'Komaba, Shinichi'
_publ_contact_author_email       komaba@rs.kagu.tus.ac.jp

_publ_section_title              
;
Low-Temperature Phase of Li2FeSiO4: Crystal Structure
and Preliminary Study of Electrochemical Behavior
;

# Attachment '- Li2FeSiO4.txt'

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 798396'
#TrackingRef '- Li2FeSiO4.txt'

_pd_phase_name                   LT-Li2FeSiO4
_cell_length_a                   6.27758
_cell_length_b                   5.35136
_cell_length_c                   4.97208
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'P m n 21'
_symmetry_Int_Tables_number      31

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Li 1.0 0.24615 0.33081 0.00692 Biso 1.000 Li
Fe 1.0 0.50000 0.82806 -0.00199 Biso 0.300 Fe
Si 1.0 0 0.83175 0.00943 Biso 0.600 Si
O1 1.0 0.21837 0.68523 0.89528 Biso 0.700 O
O2 1.0 0 0.12537 0.92156 Biso 0.700 O
O3 1.0 0.50000 0.17326 0.84733 Biso 0.700 O