#------------------------------------------------------------------------------
#$Date: 2019-11-02 08:07:15 +0200 (Sat, 02 Nov 2019) $
#$Revision: 221046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/78/4127883.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_4127883
loop_
_publ_author_name
'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.'
_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/(σ²(I)+0.0004I²)
_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>3σ(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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+0.5,z
3 -x,y+0.5,-z
4 x,-y,-z
5 x+0.5,y+0.5,z
6 -x+0.5,-y,z
7 -x+0.5,y,-z
8 x+0.5,-y+0.5,-z
9 -x,-y,-z
10 x,y+0.5,-z
11 x,-y+0.5,z
12 -x,y,z
13 -x+0.5,-y+0.5,-z
14 x+0.5,y,-z
15 x+0.5,-y,z
16 -x+0.5,y+0.5,z
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,-x2+1/2,x3,x3-x4+1/2
3 -x1,x2+1/2,-x3,-x4+1/2
4 x1,-x2,-x3,-x3+x4
5 -x1,-x2,-x3,-x4
6 x1,x2+1/2,-x3,-x3+x4+1/2
7 x1,-x2+1/2,x3,x4+1/2
8 -x1,x2,x3,x3-x4
9 x1+1/2,x2+1/2,x3,x4
10 -x1+1/2,-x2,x3,x3-x4+1/2
11 -x1+1/2,x2,-x3,-x4+1/2
12 x1+1/2,-x2+1/2,-x3,-x3+x4
13 -x1+1/2,-x2+1/2,-x3,-x4
14 x1+1/2,x2,-x3,-x3+x4+1/2
15 x1+1/2,-x2,x3,x4+1/2
16 -x1+1/2,x2+1/2,x3,x3-x4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Ba1 Ba 0 0.25 0.35101(10) Uani 0.0189(3) 4 1 d
Te1 Te 0.5 0.25 0.17061(12) Uani 0.0213(3) 4 1 d
Mn1 Mn 0.25 0 0 Uani 0.0316(13) 4 0.5 d
F1 F -0.25 0 0.5 Uani 0.032(3) 4 1 d
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Ba1 x 1 0 0
Ba1 y 1 -0.00693(10) -0.0137(2)
Ba1 z 1 0 0
Te1 x 1 0 0
Te1 y 1 -0.0128(2) -0.00763(14)
Te1 z 1 0 0
F1 x 1 0 0
F1 y 1 0 -0.020(3)
F1 z 1 0.0026(15) 0
loop_
_atom_site_Fourier_wave_vector_seq_id
_jana_atom_site_fourier_wave_vector_q1_coeff
1 1
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Mn1 0.75 0.5
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
Ba1 U11 1 0 0
Ba1 U22 1 0 0
Ba1 U33 1 0 0
Ba1 U12 1 -0.0013(5) 0.0007(2)
Ba1 U13 1 0 0
Ba1 U23 1 0.0005(3) 0.0009(5)
Te1 U11 1 0 0
Te1 U22 1 0 0
Te1 U33 1 0 0
Te1 U12 1 -0.0016(3) 0.0027(5)
Te1 U13 1 0 0
Te1 U23 1 0.0003(6) 0.0002(4)
F1 U11 1 0 0
F1 U22 1 0 0
F1 U33 1 0 0
F1 U12 1 -0.002(7) 0
F1 U13 1 0 -0.002(6)
F1 U23 1 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.333333 0.000000 0.500000
loop_
_jana_atom_site_u_legendre_atom_site_label
_jana_atom_site_u_legendre_tens_elem
_jana_atom_site_u_legendre_param_order
_jana_atom_site_u_legendre_param_coeff
Mn1 U11 1 0
Mn1 U22 1 0
Mn1 U33 1 0
Mn1 U12 1 0
Mn1 U13 1 0
Mn1 U23 1 0.000375
Mn1 U11 2 0.000139
Mn1 U22 2 0.000139
Mn1 U33 2 0.000323
Mn1 U12 2 0
Mn1 U13 2 0
Mn1 U23 2 0
