Antiferromagnetic Semiconductor BaFMn<sub>0.5</sub>Te with Unique Mn Ordering and Red Photoluminescence.
Chen, Haijie; McClain, Rebecca; He, Jiangang; Zhang, Chi; Olding, Jack N.; Dos Reis, Roberto; Bao, Jin-Ke; Hadar, Ido; Spanopoulos, Ioannis; Malliakas, Christos D.; He, Yihui; Chung, Duck Young; Kwok, Wai-Kwong; Weiss, Emily A.; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 141 (2019) 17421–17430; doi:10.1021/jacs.9b09382

data_4127883
_publ_section_title
;
 Antiferromagnetic Semiconductor BaFMn<sub>0.5</sub>Te with Unique Mn
 Ordering and Red Photoluminescence.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17421
_journal_page_last               17430
_journal_paper_doi               10.1021/jacs.9b09382
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Ba F Mn0.5 Te'
_chemical_formula_weight         311.4
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_space_group_ssg_name            Cmme(\a01/2)0ss
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3205(12)
_cell_length_b                   6.3233(10)
_cell_length_c                   9.6379(17)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.05
_cell_modulation_dimension       1
_cell_volume                     385.19(12)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  JANA2006
_computing_structure_solution    JANA2006
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe 2T'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.008
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4965
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         4.02
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    19.078
_exptl_absorpt_correction_T_max  0.5923
_exptl_absorpt_correction_T_min  0.2672
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.3698
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.2131
_exptl_crystal_size_mid          0.1279
_exptl_crystal_size_min          0.0058
_refine_diff_density_max         8.70
_refine_diff_density_min         -5.75
_refine_ls_abs_structure_details
'  2612 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.36
_refine_ls_goodness_of_fit_ref   4.67
_refine_ls_number_constraints    4
_refine_ls_number_parameters     25
_refine_ls_number_reflns         781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                573
_reflns_number_total             781
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b09382_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'Ba1 F1 Mn0.5 Te1'
_cod_database_code               4127883
_jana_cell_commen_supercell_matrix_1_1 3
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 2
_jana_cell_commen_t_section_1    0