Hydrogen in La2MgNi9D13: The Role of Magnesium
Roman V. Denys; Volodymyr A. Yartys; Colin J. Webb; Inorganic Chemistry 51 (2012) 4231–4238; doi:10.1021/ic202705u

data_4328816
_publ_contact_author_address
'Institute for Energy Technology, Instituttveien 18, NO 2027 Kjeller, Norway'
_publ_contact_author_email       volodymyr.yartys@ife.no
_publ_contact_author_fax         '+47 63 81 29 05'
_publ_contact_author_name        'Volodymyr Yartys'
_publ_contact_author_phone       '+47 63 81 64 53'
_publ_section_title
;
 Hydrogen in La2MgNi9D13: The Role of Magnesium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4231
_journal_page_last               4238
_journal_paper_doi               10.1021/ic202705u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'D13.09 La2 Mg1 Ni9'
_chemical_formula_sum            'D13.09 La2 Mg Ni9'
_chemical_formula_weight         856.79
_chemical_name_systematic        'Lanthanum Magnesium Nickel Deuteride'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2011-12-13 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.41509(17)
_cell_length_b                   5.41509
_cell_length_c                   26.5844(19)
_cell_measurement_temperature    300
_cell_volume                     675.10(5)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  HRPT
_diffrn_radiation_monochromator  Ge533
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         SINQ
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.494
_diffrn_source                   neutron
_diffrn_source_type              spallation
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    6.322
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  dark-gray-metallic
_pd_instr_location               ' SINQ, PSI, Villingen, Switzerland'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.9
_pd_meas_2theta_range_min        4.05
_pd_meas_number_of_points        3218
_pd_meas_scan_method             step
_pd_prep_pressure                1000
_pd_prep_temperature             300
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        164.8105
_pd_proc_2theta_range_min        3.9605
_pd_proc_ls_prof_R_factor        0.0213
_pd_proc_ls_prof_wR_expected     0.0095
_pd_proc_ls_prof_wR_factor       0.0285
_pd_proc_number_of_points        3218
_pd_spec_mounting                'stainless steel tube'
_refine_ls_goodness_of_fit_all   3.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_R_Fsqd_factor         0.01797
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic202705u_si_002.cif
_cod_data_source_block           powder_neutron
_cod_original_sg_symbol_Hall     ' -R 3 2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'D13.09 La2 Mg1 Ni9'
_cod_database_code               4328816