Structure and hydrogen storage properties of the hexagonal Laves phase Sc(Al1−xNix)2
Sahlberg, Martin; Ångström, Jonas; Zlotea, Claudia; Beran, Premysl; Latroche, Michel; Pay Gómez, Cesar; Journal of Solid State Chemistry 196 (2012) 132–137; doi:10.1016/j.jssc.2012.06.002

data_1562847
_publ_section_title
;
 Structure and hydrogen storage properties of the hexagonal Laves phase
 Sc(Al1&#x2212;xNix)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              132
_journal_page_last               137
_journal_paper_doi               10.1016/j.jssc.2012.06.002
_journal_volume                  196
_journal_year                    2012
_chemical_absolute_configuration .
_chemical_formula_sum            'Al0.9 Ni1.1 Sc'
_chemical_formula_weight         133.8
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   5.1337
_cell_length_b                   5.1337
_cell_length_c                   8.2078
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    293
_cell_measurement_theta_max      61.28
_cell_volume                     187.335
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0062
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2561
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    14.505
_exptl_absorpt_correction_T_max  0.1563
_exptl_absorpt_correction_T_min  0.0907
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    4.7424
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.86
_refine_ls_goodness_of_fit_ref   1.83
_refine_ls_number_constraints    15
_refine_ls_number_parameters     1
_refine_ls_number_reflns         136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                130
_reflns_number_total             136
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2012-196-132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        187.3347
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_original_formula_sum        'Al0.9 Ni1.1 Sc1'
_cod_database_code               1562847