Anisotropic Structural Collapse of Mg3Sb2 and Mg3Bi2 at High Pressure
Calderón-Cueva, Mario; Peng, Wanyue; Clarke, Samantha M.; Ding, Jingxuan; Brugman, Benjamin L.; Levental, Gill; Balodhi, Ashiwini; Rylko, Megan; Delaire, Olivier; Walsh, James P. S.; Dorfman, Susannah M.; Zevalkink, Alexandra; Chemistry of Materials 33 (2021) 567–573; doi:10.1021/acs.chemmater.0c03678

data_4003862
_publ_section_title
;
 Anisotropic Structural Collapse of Mg3Sb2 and Mg3Bi2 at High Pressure
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              567
_journal_page_last               573
_journal_paper_doi               10.1021/acs.chemmater.0c03678
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'Mg3 Sb2'
_chemical_formula_sum            'Mg3 Sb2'
_chemical_formula_weight         316.43
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6214)
;
_audit_update_record
;
2020-12-02 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.4808(3)
_cell_length_b                   4.4808(3)
_cell_length_c                   7.066(3)
_cell_measurement_reflns_used    239
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      16.32
_cell_measurement_theta_min      3.202
_cell_volume                     122.86(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_pressure         3210000
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.454
_diffrn_measured_fraction_theta_max 0.455
_diffrn_measurement_device_type  'Pilatus 1M'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4335
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.454
_diffrn_reflns_Laue_measured_fraction_max 0.455
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            303
_diffrn_reflns_point_group_measured_fraction_full 0.454
_diffrn_reflns_point_group_measured_fraction_max 0.455
_diffrn_reflns_theta_full        15.076
_diffrn_reflns_theta_max         16.318
_diffrn_reflns_theta_min         3.202
_diffrn_source                   synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.8091.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    grey
_exptl_crystal_density_diffrn    4.277
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             138
_exptl_crystal_preparation       'Directional flux growth'
_exptl_crystal_recrystallization_method 'Chemical vapor transport'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         11.496
_refine_diff_density_min         -8.114
_refine_diff_density_rms         1.808
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.634
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         60
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0924
_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^)+57.0710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.3306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53
_reflns_number_total             60
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03678_si_001.cif
_cod_data_source_block           Mg3Sb2_AP_3.21GPa
_cod_original_cell_volume        122.87(5)
_cod_database_code               4003862
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
;
_shelx_res_checksum              57554
_shelx_hkl_checksum              6799
_olex2_submission_special_instructions 'No special instructions were received'