Phonon glass behavior beyond traditional cage structures: synthesis, crystal and electronic structure, and properties of KMg4Sb3
Wang, Jian; Wang, Lin-Lin; Kovnir, Kirill; Journal of Materials Chemistry A 6 (2018) 4759–; doi:10.1039/C8TA00553B

data_7237112
_publ_section_title
;
 Phonon glass behavior beyond traditional cage structures: synthesis,
 crystal and electronic structure, and properties of KMg4Sb3
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4759
_journal_paper_doi               10.1039/C8TA00553B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'K Mg4 Sb3'
_chemical_formula_weight         501.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6642(6)
_cell_length_b                   15.3824(18)
_cell_length_c                   13.1613(16)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.640
_cell_measurement_theta_min      2.648
_cell_volume                     944.3(2)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_min         2.648
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.8331
_exptl_transmission_factor_min   0.7256
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                724
_reflns_number_total             842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta00553b2.cif
_cod_data_source_block           x1
_cod_database_code               7237112
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.838
_shelxl_version_number           2014/6
_shelx_res_checksum              20092
_shelx_hkl_checksum              27346