K2Ge3As3: Fiberlike Crystals of a Narrow-Band-Gap Zintl Phase with a One-Dimensional Substructure ∞1{(Ge3As3)2‒}
Eulenstein, Armin R.; Bogdanovski, Dimitri; Reinhardt, Hendrik; Miß, Vanessa; Roling, Bernhard; Hampp, Norbert; Dronskowski, Richard; Dehnen, Stefanie; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b02827

data_4002928
_publ_section_title
;
 K2Ge3As3: Fiberlike Crystals of a Narrow-Band-Gap Zintl Phase with a
 One-Dimensional Substructure \\infty 1{(Ge3As3)2--}
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b02827
_journal_year                    2019
_chemical_formula_moiety         '0.25(As24 Ge24 K16)'
_chemical_formula_sum            'As6 Ge6 K4'
_chemical_formula_weight         1041.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2019-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1466(7)
_cell_length_b                   16.3002(10)
_cell_length_c                   3.7489(2)
_cell_measurement_reflns_used    188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.32
_cell_measurement_theta_min      5.75
_cell_volume                     864.47(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7476
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         2.884
_exptl_absorpt_coefficient_mu    22.627
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    4.001
_exptl_crystal_description       'fiber bundle'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.0055
_exptl_transmission_factor_max   0.7651
_exptl_transmission_factor_min   0.1021
_refine_diff_density_max         1.696
_refine_diff_density_min         -2.367
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0982P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1136
_reflns_number_total             1505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b02827_si_002.cif
_cod_data_source_block           k2ge3as3
_cod_database_code               4002928
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'