Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase REFe4Al9Si6(RE = Tb, Er)
Sieve, Bradley; Gray, Danielle L.; Henning, Robert; Bakas, Thomas; Schultz, Arthur J.; Kanatzidis, Mercouri G.; Chemistry of Materials 20 (2008) 6107–; doi:10.1021/cm801554d

data_4001255
_publ_section_title
;
 Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase
 REFe4Al9Si6(RE = Tb, Er)
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6107
_journal_paper_doi               10.1021/cm801554d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'Al9 Fe4 Si6 Tb'
_chemical_formula_sum            'Al9 Fe4 Si6 Tb'
_chemical_formula_weight         793.69
_chemical_name_common            tbfe4al9si6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7184(11)
_cell_length_b                   8.7184(11)
_cell_length_c                   15.171(3)
_cell_measurement_temperature    298
_cell_volume                     1153.2(3)
_computing_cell_refinement       'used x-ray unit cell'
_computing_data_collection
;
IPNS SCD time-of-flight neutron Laue diffractometer
(Schultz <i>et al.</i>, 1984)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement
'GSAS (Larson & Von Dreele, 2004) and SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'IPNS single-crystal diffractometer'
_diffrn_measurement_method       'time-of-fligth Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.7 - 4.2'
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2207
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         55
_diffrn_reflns_theta_min         25
_diffrn_standards_decay_%        'not applicable to TOF Laue technique'
_diffrn_standards_interval_count 'not applicable to TOF Laue technique'
_diffrn_standards_interval_time  'not applicable to TOF Laue technique'
_diffrn_standards_number         'not applicable to TOF Laue technique'
_exptl_absorpt_coefficient_mu    '0.2792 + 0.0707 lambda cm^-1^'
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          2.0
_exptl_crystal_size_mid          1.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+6.2980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                775
_reflns_number_total             885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801554d_si_001.cif
_cod_data_source_block           tbfe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4001255