Intense Turquoise and Green Colors in Brownmillerite-Type Oxides Based on Mn5+ in Ba2In2-xMnxO5+x
Peng Jiang; Jun Li; A. Ozarowski; Arthur W. Sleight; M. A. Subramanian; Inorganic Chemistry 52 (2013) 1349–1357; doi:10.1021/ic3020332

data_4333664
_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         'Ba2 In1.90 Mn0.10 O5.11'
_chemical_formula_sum            'Ba2 In1.9 Mn0.1 O5.11'
_chemical_formula_weight         580.07
_chemical_name_systematic        'Barium Indium Manganese Oxide'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2b'
_symmetry_space_group_name_H-M   'I c m m'
_audit_author_name               'Jun Li'
_audit_creation_date             2012-09-04T11:01
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-09-04T11:01  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            4
_cell_length_a                   6.0280(2)
_cell_length_b                   16.873(1)
_cell_length_c                   5.9832(2)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.00
_cell_measurement_theta_min      15.0
_cell_volume                     608.55(5)
_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       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         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  0.0210
_exptl_absorpt_correction_T_min  0.0208
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   IUCr
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    6.333
_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                   'Ba2In1.9Mn0.1O5 ORNL TOF Neutron'
_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+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.950
_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      1.950
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0281
_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/[\s^2^(Fo^2^)+(0.0194P)^2^+12.3806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0166
_refine_ls_wR_factor_ref         0.0285
_reflns_number_gt                3137
_reflns_number_total             3137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020332_si_002_1.cif
_cod_data_source_block           orthor_BA2IN19MN01O5_PowderNeutron_publ
_cod_depositor_comments
;
 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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (2 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        608.55(3)
_cod_original_formula_sum        'Ba2 In1.90 Mn0.10 O5.11'
_cod_database_code               4333664
_diffrn_reflns_2theta_min        30.00
_diffrn_reflns_2theta_max        150.00