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_4003864
_publ_section_title
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 Anisotropic Structural Collapse of Mg3Sb2 and Mg3Bi2 at High Pressure
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_publ_section_keywords
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crystal structure
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_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      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2020-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
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_audit_update_record
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2020-11-23 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 117.56(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.118(7)
_cell_length_b                   4.2228(7)
_cell_length_c                   7.7014(12)
_cell_measurement_reflns_used    322
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      3.08
_cell_volume                     435.9(2)
_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         7740000
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.434
_diffrn_measured_fraction_theta_max 0.355
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.434
_diffrn_reflns_Laue_measured_fraction_max 0.355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            912
_diffrn_reflns_point_group_measured_fraction_full 0.434
_diffrn_reflns_point_group_measured_fraction_max 0.355
_diffrn_reflns_theta_full        15.076
_diffrn_reflns_theta_max         19.975
_diffrn_reflns_theta_min         1.819
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.4708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.6324.
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    4.822
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             552
_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          0.007
_refine_diff_density_max         12.387
_refine_diff_density_min         -7.078
_refine_diff_density_rms         1.889
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.933
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.933
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1272
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3127
_refine_ls_wR_factor_ref         0.4647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                246
_reflns_number_total             353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03678_si_001.cif
_cod_data_source_block           Mg3Sb2_HP_7.74GPa
_cod_database_code               4003864
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
;
_shelx_res_checksum              44731
_shelx_hkl_checksum              23793
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;