#------------------------------------------------------------------------------
#$Date: 2017-01-11 13:17:53 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/36/4333666.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_4333666
loop_
_publ_author_name
'Peng Jiang'
'Jun Li'
'A. Ozarowski'
'Arthur W. Sleight'
'M. A. Subramanian'
_publ_contact_author_address
;
Gilbert 153 Department of Chemistry
Oregon State University 
Corvallis OR 97331
USA
;
_publ_contact_author_email       Mas.Subramanian@oregonstate.edu
_publ_contact_author_fax         541-737-2062
_publ_contact_author_name        'Subramanian, M.A.'
_publ_contact_author_phone       541-737-8235
_publ_section_title
;
 Intense Turquoise and Green Colors in Brownmillerite-Type Oxides Based on
 Mn5+ in Ba2In2-xMnxO5+x
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1349
_journal_page_last               1357
_journal_paper_doi               10.1021/ic3020332
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Ba In0.82 Mn0.18 O2.50'
_chemical_formula_sum            'Ba In0.82 Mn0.18 O2.5'
_chemical_formula_weight         281.40
_chemical_name_systematic        'Barium Indium Manganese Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_author_name               'Jun Li'
_audit_creation_date             2012-09-10T11:16
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-09-10T11:16  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.2208(1)
_cell_length_b                   4.2208(1)
_cell_length_c                   4.2208(1)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.00
_cell_measurement_theta_min      15.0
_cell_volume                     75.194(3)
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ORNL TOF POWGEN Powder Diffractometer'
_diffrn_measurement_method       'Time-of-Flgith Total flight path 63.2208m'
_diffrn_radiation_monochromator  Cu(311)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Spallation
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0660(1)
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4037
_diffrn_reflns_theta_full        83.875
_diffrn_reflns_theta_max         75.00
_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  0.0232
_exptl_absorpt_correction_T_min  0.0212
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    6.214
_exptl_crystal_description       powder
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_pd_phase_name                   'Ba2In1.6Mn0.4O5 ORNL TOF Neutron Pm-3m'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.345
_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   1.750
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.750
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0280
_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          0.0160
_refine_ls_wR_factor_ref         0.0282
_reflns_number_gt                3137
_reflns_number_total             3137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020332_si_002_3.cif
_cod_data_source_block           tetragonal_BA2IN16MN04O5_PowderNeutron_publ
_cod_depositor_comments
;
 Changing the values of data items related to the _atom_site_label data item
 (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values.

 Antanas Vaitkus,
 2017-01-11

 Moving _atom_type_scat_length_neutron, _atom_type_scat_source
 data item into the _atom_type. Removing the atom type prefix
 from the _atom_type_scat_length_neutron values.

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        75.194(1)
_cod_original_formula_sum        'Ba In0.82 Mn0.18 O2.50'
_cod_database_code               4333666
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_2theta_min        30.00
_diffrn_reflns_2theta_max        150.00
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
+x,+y,-z
-z,+x,+y
+y,-z,+x
-z,+x,-y
-y,-z,+x
+y,-z,-x
-x,+y,-z
-z,-x,+y
+x,-y,-z
+y,+x,+z
+z,+y,+x
+x,+z,+y
+y,+x,-z
-z,+y,+x
+x,-z,+y
-z,+y,-x
-x,-z,+y
+x,-z,-y
-y,+x,-z
-z,-y,+x
+y,-x,-z
-x,-y,-z
-z,-x,-y
-y,-z,-x
-x,-y,+z
+z,-x,-y
-y,+z,-x
+z,-x,+y
+y,+z,-x
-y,+z,+x
+x,-y,+z
+z,+x,-y
-x,+y,+z
-y,-x,-z
-z,-y,-x
-x,-z,-y
-y,-x,+z
+z,-y,-x
-x,+z,-y
+z,-y,+x
+x,+z,-y
-x,+z,+y
+y,-x,+z
+z,+y,-x
-y,+x,+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O1 0.0189(6) 0.0 0.0 0.0427(4) 0.0 0.0427(4)
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 0.5 0.5 0.5 1.0 Uiso 0.0211(3) 1
In In1 0.0 0.0 0.0 0.82(1) Uiso 0.0068(4) 1
O O1 0.5 0.0 0.0 0.8333 Uani 0.0348 3
Mn Mn4 0.0 0.0 0.0 0.18(1) Uiso 0.0068(4) 1
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Ba 1.0 0.5070 International_Tables_Vol_C
In 0.82 0.4065 International_Tables_Vol_C
O 2.5 0.5805 International_Tables_Vol_C
Mn 0.18 -0.3750 International_Tables_Vol_C
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_3
_geom_angle_publ_flag
O1 Ba1 O1 90.00(1) 1_555 1_556 n
O1 Ba1 O1 90.00(1) 1_555 1_565 n
O1 Ba1 O1 180.0 1_555 1_566 n
O1 Ba1 O1 60.00(1) 1_555 2_555 n
O1 Ba1 O1 120.00(1) 1_555 2_556 n
O1 In1 O1 180.0 1_455 1_555 n
O1 In1 O1 90.0 1_455 2_545 n
Ba1 O1 Ba1 90.00(1) 1_544 1_545 n
Ba1 O1 Ba1 90.00(1) 1_544 1_554 n
Ba1 O1 Ba1 180.0 1_544 1_555 n
Ba1 O1 In1 90.0 1_544 1_555 n
Ba1 O1 Mn4 90.0 1_544 1_655 n
In1 O1 In1 180.0 1_555 1_655 n
Mn4 O1 Mn4 180.0 1_555 1_655 n
O1 Mn4 O1 180.0 1_455 1_555 n
O1 Mn4 O1 90.0 1_455 2_545 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.9845(1) 1_555 n
Ba1 O1 2.9845(1) 1_556 n
Ba1 O1 2.9845(1) 1_565 n
Ba1 O1 2.9845(1) 1_566 n
Ba1 O1 2.9845(1) 2_555 n
Ba1 O1 2.9845(1) 2_556 n
Ba1 O1 2.9845(1) 2_655 n
Ba1 O1 2.9845(1) 2_656 n
Ba1 O1 2.9845(1) 3_555 n
Ba1 O1 2.9845(1) 3_565 n
Ba1 O1 2.9845(1) 3_655 n
Ba1 O1 2.9845(1) 3_665 n
In1 O1 2.1104(1) 1_455 n
In1 O1 2.1104(1) 1_555 n
In1 O1 2.1104(1) 2_545 n
In1 O1 2.1104(1) 2_555 n
In1 O1 2.1104(1) 3_554 n
In1 O1 2.1104(1) 3_555 n
Mn4 O1 2.1104(1) 1_455 n
Mn4 O1 2.1104(1) 1_555 n
Mn4 O1 2.1104(1) 2_545 n
Mn4 O1 2.1104(1) 2_555 n
Mn4 O1 2.1104(1) 3_554 n
Mn4 O1 2.1104(1) 3_555 n
