#------------------------------------------------------------------------------
#$Date: 2021-02-24 12:12:10 +0200 (Wed, 24 Feb 2021) $
#$Revision: 262191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560610.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_1560610
loop_
_publ_author_name
'Flynn, Joshua'
'Li, Jun'
'Ramirez, Arthur P.'
'Subramanian, M.A.'
_publ_section_title
;
 The effect of iridium oxidation state on the electronic properties of
 perovskite-type solid solutions: Ba2--La InIrO6 and BaLaIn1--Ca IrO6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              53
_journal_page_last               59
_journal_paper_doi               10.1016/j.jssc.2016.12.017
_journal_volume                  247
_journal_year                    2017
_chemical_formula_sum            'Ba0.17 In0.17 Ir0.17 La0.17 O'
_chemical_formula_weight         113.21
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   5.7894(13)
_cell_length_b                   5.7959(15)
_cell_length_c                   8.1742(14)
_cell_measurement_reflns_used    3300
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      180
_cell_measurement_theta_min      14.2
_cell_volume                     274.28(11)
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'ORNL SNS BL-11A POWGEN Powder Diffractometer'
_diffrn_measurement_method       'Time of Flight Neutron Diffraction'
_diffrn_radiation_source         Spallation
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     .5
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4037
_diffrn_reflns_theta_full        83.875
_diffrn_reflns_theta_max         90
_diffrn_standards_decay_%        60
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  10
_diffrn_standards_number         4037
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_T_max  0.0210
_exptl_absorpt_correction_T_min  0.0208
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   IUCr
_exptl_crystal_colour            black
_exptl_crystal_description       powder
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0
_refine_diff_density_rms         0.205
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+12.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                3300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-247-53.cif
_cod_data_source_block           BaLaInIrO6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (22 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (33 times).

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        274.280(22)
_cod_database_code               1560610
_diffrn_reflns_2theta_min        10.00
_diffrn_reflns_2theta_max        160.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z+1/2
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x+1/2,+y+1/2,-z+1/2
-4 +x,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ba Ba1 -0.0155(17) 0.5187(11) 0.25 0.5 Uiso 0.0026(6) 4
La La1 -0.0155(17) 0.5187(11) 0.25 0.5 Uiso 0.0026(6) 4
In In1 0.0 0.0 0.0 0.5 Uiso 0.0010(4) 4
Ir Ir1 0.0 0.0 0.0 0.5 Uiso 0.0010(4) 4
O O1 -0.0505(17) -0.003(21) 0.25 1.0 Uiso 0.0112(12) 4
O O2 0.2321(17) 0.2768(14) 0.0358(8) 1.0 Uiso 0.0210(11) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Ba 2.0
Ir 2.0
La 2.0
In 2.0
O 12.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ba1 O1 172.0(4) 1_555 . 1_565 n
O1 Ba1 O1 83.35(34) 1_555 . 2_455 n
O1 Ba1 O1 88.63(32) 1_565 . 2_455 n
O1 La1 O2 120.80(21) 2_455 . 1_555 n
O1 La1 O2 120.80(21) 2_455 . -4_556 n
O2 La1 O2 82.23(28) 1_555 . -4_556 n
O1 In1 O1 180.0 1_555 . 4_554 n
O1 In1 O2 87.6(5) 1_555 . 1_555 n
O1 In1 O2 87.8(4) 1_555 . 2_545 n
O1 In1 O2 92.4(5) 1_555 . -1_555 n
O1 In1 O2 92.2(4) 1_555 . -2_565 n
O2 In1 O2 88.76(7) 1_555 . 2_545 n
O2 In1 O2 180.0 1_555 . -1_555 n
O2 In1 O2 91.24(7) 1_555 . -2_565 n
O1 Ir1 O1 180.0 1_555 . 4_554 n
O1 Ir1 O2 87.6(5) 1_555 . 1_555 n
O1 Ir1 O2 87.8(4) 1_555 . 2_545 n
O1 Ir1 O2 92.4(5) 1_555 . -1_555 n
O1 Ir1 O2 92.2(4) 1_555 . -2_565 n
O2 Ir1 O2 88.76(7) 1_555 . 2_545 n
O2 Ir1 O2 180.0 1_555 . -1_555 n
O2 Ir1 O2 91.24(7) 1_555 . -2_565 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 3.029(12) . 1_555 n
Ba1 O1 2.783(12) . 1_565 n
Ba1 O1 2.516(10) . 2_455 n
Ba1 O1 3.279(10) . 2_555 n
Ba1 O2 2.661(6) . 1_555 n
Ba1 O2 2.827(6) . 2_555 n
Ba1 O2 3.244(6) . 3_455 n
Ba1 O2 2.904(7) . 4_565 n
Ba1 O2 2.904(7) . -1_565 n
Ba1 O2 3.244(6) . -2_455 n
Ba1 O2 2.827(6) . -3_555 n
Ba1 O2 2.661(6) . -4_555 n
La1 O1 3.029(12) . 1_555 n
La1 O1 2.783(12) . 1_565 n
La1 O1 2.516(10) . 2_455 n
La1 O2 2.661(6) . 1_555 n
La1 O2 2.827(6) . 2_555 n
La1 O2 2.904(7) . 4_565 n
La1 O2 2.904(7) . -1_565 n
La1 O2 2.827(6) . -3_555 n
La1 O2 2.661(6) . -4_555 n
In1 O1 2.0636(15) . 1_555 n
In1 O1 2.0636(15) . 4_554 n
In1 O2 2.113(11) . 1_555 n
In1 O2 2.041(11) . 2_545 n
In1 O2 2.113(11) . -1_555 n
In1 O2 2.041(11) . -2_455 n
Ir1 O1 2.0636(15) . 1_555 n
Ir1 O1 2.0636(15) . 4_554 n
Ir1 O2 2.113(11) . 1_555 n
Ir1 O2 2.041(11) . 2_545 n
Ir1 O2 2.113(11) . -1_555 n
Ir1 O2 2.041(11) . -2_455 n
