Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in situ diffraction
Auer, Henry; Weber, Sebastian; Hansen, Thomas Christian; Többens, Daniel Maria; Kohlmann, Holger; Zeitschrift für Kristallographie - Crystalline Materials 233 (2018) 399–; doi:10.1515/zkri-2017-2142

data_8104541
_publ_section_title
;
 Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in
 situ diffraction
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              399
_journal_paper_doi               10.1515/zkri-2017-2142
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'Ba D0.19 Sn'
_chemical_formula_weight         256.42
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.2272(6)
_cell_length_b                   12.9360(15)
_cell_length_c                   4.6397(6)
_cell_measurement_pressure       5200
_cell_measurement_reflns_used    126
_cell_measurement_temperature    478
_cell_measurement_theta_max      117.5
_cell_measurement_theta_min      15.5
_cell_volume                     313.73(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      478
_diffrn_measurement_device_type  'ILL D20 two-axis diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.868189
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'constant wave length neutron diffraction'
_pd_char_colour                  grey
_pd_instr_location
' 'D20 diffractometer, ILL, Grenoble, France''
_pd_meas_2theta_range_inc        0.050086
_pd_meas_2theta_range_max        150.15240
_pd_meas_2theta_range_min        0.30240
_pd_meas_number_of_points        2994
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.050086
_pd_proc_2theta_range_max        150.2012
_pd_proc_2theta_range_min        0.3512
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.1713
_pd_proc_ls_prof_wR_expected     2.0460
_pd_proc_ls_prof_wR_factor       5.4952
_pd_proc_wavelength              1.868189
_pd_spec_mounting
' 'sapphire single crystal cell under 5 MPa hydrogen pressure''
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.6858
_refine_ls_number_parameters     19
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.3652
_refine_ls_shift/su_max          0.05
_cod_data_source_file            a-BaSnD0.19_fullprof.cif
_cod_data_source_block           alpha-BaSnDx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_formula_sum        'Ba1 D0.19 Sn1'
_cod_database_code               8104541
_pd_proc_ls_prof_cr_factor       24.3761
_pd_proc_ls_prof_cwr_factor      19.5903
_pd_proc_ls_prof_cwr_expected    7.2941
_pd_proc_ls_prof_chi2            7.2134
_pd_proc_ls_prof_echi2           7.2134