Crystal Growth of the Nowotny Chimney Ladder Phase Fe2Ge3: Exploring New Fe-Based Narrow-Gap Semiconductor with Promising Thermoelectric Performance
Verchenko, Valeriy Yu.; Wei, Zheng; Tsirlin, Alexander A.; Callaert, Carolien; Jesche, Anton; Hadermann, Joke; Dikarev, Evgeny V.; Shevelkov, Andrei V.; Chemistry of Materials 29 (2017) 9954–; doi:10.1021/acs.chemmater.7b03300

data_4002876
_publ_section_title
;
 Crystal Growth of the Nowotny Chimney Ladder Phase Fe2Ge3: Exploring New
 Fe-Based Narrow-Gap Semiconductor with Promising Thermoelectric
 Performance
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9954
_journal_paper_doi               10.1021/acs.chemmater.7b03300
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Fe2 Ge3'
_chemical_formula_sum            'Fe2 Ge3'
_chemical_formula_weight         329.47
_space_group_crystal_system      tetragonal
_space_group_IT_number           116
_space_group_name_Hall           'P -4 -2c'
_space_group_name_H-M_alt        'P -4 c 2'
_symmetry_space_group_name_Hall  'P -4 -2c'
_symmetry_space_group_name_H-M   'P -4 c 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5848(8)
_cell_length_b                   5.5848(8)
_cell_length_c                   8.9400(18)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      3.65
_cell_volume                     278.84(8)
_computing_cell_refinement       'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.300
_diffrn_reflns_theta_min         3.648
_exptl_absorpt_coefficient_mu    41.773
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    7.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.389
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.357
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+5.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                674
_reflns_number_total             685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b03300_si_001.cif
_cod_data_source_block           fe2ge3
_cod_depositor_comments
;
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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4002876.cif.
;
_cod_original_cell_volume        278.84(10)
_cod_database_code               4002876
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.082
_shelx_estimated_absorpt_t_max   0.286
_shelx_res_checksum              29169
_shelx_hkl_checksum              22243