Crystal structure of the hydrogen storage active phase La12Mg46LiMn
Pavlyuk, Nazar; Nytka, Vitalii; Kordan, Vasyl; Pavlyuk, Volodymyr; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1223–1225; doi:10.1515/ncrs-2023-0416

data_8107708
_publ_section_title
;
 Crystal structure of the hydrogen storage active phase La12Mg46LiMn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1223
_journal_page_last               1225
_journal_paper_doi               10.1515/ncrs-2023-0416
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         '12(La), Mn, 46(Mg), Li'
_chemical_formula_sum            'La12 Li Mg46 Mn'
_chemical_formula_weight         2847.02
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7119(3)
_cell_length_b                   14.7119(3)
_cell_length_c                   14.7119(3)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.281
_cell_measurement_theta_min      2.398
_cell_volume                     3184.24(11)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5052
_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         26.281
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.505
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    2.969
_exptl_crystal_density_meas      2.98(2)
_exptl_crystal_density_method    volumetric
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.495
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.495
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0330
_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^)+246.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                180
_reflns_number_total             205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0416_suppl_001.cif
_cod_data_source_block           la12mg46limn
_cod_original_cell_volume        3184.24(19)
_cod_database_code               8107708
_shelx_res_checksum              42404
_shelx_hkl_checksum              24413
_publcif_funding_html
;<span class="funder">
<span class="fundref-name" data-id="">National Research Foundation of
 Ukraine </span>
<span class="fundref-subname" data-id=""></span> 
(<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">2022.01/006</span></span>).
</span>
;