Crystal structure and europium luminescence of NaMgH3−xFx
Pflug, Christian; Franz, Alexandra; Kohlmann, Holger; Journal of Solid State Chemistry 258 (2018) 391–396; doi:10.1016/j.jssc.2017.10.034

data_1561246
_publ_section_title
;
 Crystal structure and europium luminescence of NaMgH3&#x2212;xFx
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              391
_journal_page_last               396
_journal_paper_doi               10.1016/j.jssc.2017.10.034
_journal_volume                  258
_journal_year                    2018
_chemical_formula_iupac          NaMgD2F
_chemical_formula_sum            'D2 F Mg Na'
_chemical_formula_weight         70.32
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.4658(3)
_cell_length_b                   7.6820(4)
_cell_length_c                   5.3921(3)
_cell_measurement_temperature    298
_cell_volume                     226.40(2)
_computing_cell_refinement       FullProf
_computing_data_collection       CARESS
_computing_molecular_graphics    Diamond3.0
_computing_publication_material  WinPLOTR
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ICSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'Eight area detectors (300 mm x 300 mm)'
_diffrn_measurement_device_type  'E9, HZB'
_diffrn_radiation_monochromator
;Axially focusing, Riso design,
 300 mm height, 19 Germanium composite plates 
 with reflecting planes (311), (511), and (711)(511) 
normal to crystal surface, Mosaicity FWHM = 17
;
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.79810
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'E9, HZB'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.075035
_pd_meas_2theta_range_max        141.79100
_pd_meas_2theta_range_min        -8.95873
_pd_meas_number_of_points        2011
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.075035
_pd_proc_2theta_range_max        141.8568
_pd_proc_2theta_range_min        22.0
_pd_proc_ls_background_function
'linear interpolation between 17 manually defined background points '
_pd_proc_ls_profile_function
;'pseudo-Voigt function with U = 0.341(18), V = -0.524(28), 
W = 0.368(10), \h~0~ = 0.00001, X = 0.0033(2);
 asymmetry correction with P~1~ = -0.012(10)
 on reflections with 2\q < 140\%' 
;
_pd_proc_ls_prof_R_factor        0.028469
_pd_proc_ls_prof_wR_expected     0.020651
_pd_proc_ls_prof_wR_factor       0.036079
_pd_proc_wavelength              1.798100
_pd_spec_mounting                ' Vanadium'
_pd_spec_shape                   cylinder
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.7471
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    7
_refine_ls_number_parameters     27
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.072707
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         5.56
_cod_data_source_file            JSSC-2018-258-391.cif
_cod_data_source_block           2
_cod_original_cell_volume        226.41(2)
_cod_original_formula_sum        D2F1Mg1Na1
_cod_database_code               1561246
_pd_proc_ls_prof_cr_factor       0.145149
_pd_proc_ls_prof_cwr_factor      0.121390
_pd_proc_ls_prof_cwr_expected    0.0669483
_pd_proc_ls_prof_chi2            3.0522
_pd_proc_ls_prof_echi2           3.0522