#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215277.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_7215277
loop_
_publ_author_name
'Kagomiya, Isao'
'Jimbo, Keigo'
'Kakimoto, Ken-ichi'
'Nakayama, Masanobu'
'Masson, Olivier'
_publ_section_title
;
 Oxygen vacancy formation and the ion migration mechanism in layered
 perovskite (Sr,La)3Fe2O(7-δ).
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10875
_journal_page_last               10882
_journal_paper_doi               10.1039/c4cp00736k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'Fe2 La0.54 O7 Sr2.46'
_chemical_formula_weight         514.24
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_date             2013-12-19
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.89243(2)
_cell_length_b                   3.89243(2)
_cell_length_c                   20.3558(2)
_cell_measurement_temperature    673
_cell_volume                     308.411(4)
_diffrn_ambient_temperature      673
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.538
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_factor        0.029
_pd_proc_ls_prof_wR_expected     0.033
_pd_proc_ls_prof_wR_factor       0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    5
_refine_ls_number_parameters     84
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c4cp00736k1.cif
_cod_data_source_block           RIETAN_phase1
_cod_depositor_comments
'Adding full bibliography for 7215274--7215280.cif.'
_cod_database_code               7215277
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,y,-z
6 x,-y,-z
7 y,x,-z
8 -y,-x,-z
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 x,-y,z
14 -x,y,z
15 -y,-x,z
16 y,x,z
17 x+1/2,y+1/2,z+1/2
18 -x+1/2,-y+1/2,z+1/2
19 -y+1/2,x+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,-z+1/2
22 x+1/2,-y+1/2,-z+1/2
23 y+1/2,x+1/2,-z+1/2
24 -y+1/2,-x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 y+1/2,-x+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,z+1/2
30 -x+1/2,y+1/2,z+1/2
31 -y+1/2,-x+1/2,z+1/2
32 y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Sr1 4 0.90(1) 0.0 0.0 0.1839(1) Uiso 0.0109(4) Sr2+
La1 4 0.10(1) 0.0 0.0 0.1839(1) Uiso 0.0109(4) La3+
Sr2 2 0.66(1) 0.0 0.0 0.0 Uiso 0.0109(5) Sr2+
La2 2 0.34(1) 0.0 0.0 0.0 Uiso 0.0109(5) La3+
Fe 4 1.0 0.0 0.0 0.4019(1) Uiso 0.0065(4) Fe3+
O1 2 1.0 0.0 0.0 0.5 Uiso 0.024(5) O
O2 4 1.0 0.0 0.0 0.3075(4) Uiso 0.013(2) O
O3 8 1.0 0.0 0.5 0.0941(4) Uiso 0.008(1) O
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Sr1 O3 . . 133.21(13)
O3 Sr1 O3 . 2 93.59(1)
O2 Fe O3 . 25 92.4(2)
O3 Fe O3 25 28 89.90(1)
O2 Fe O1 . . 180(0)
O3 Fe O1 28 . 87.6(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O3 . 2.670(6)
Sr1 O2 . 2.516(8)
Sr2 O3 . 2.731(6)
Fe O2 . 1.922(8)
Fe O3 25 1.9479(4)
Fe O1 . 1.997(2)
