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_1561247
_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          NaMgH0.7F2.3
_chemical_formula_sum            'F2.293 H0.707 Mg Na'
_chemical_formula_weight         91.56
_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                   5.47950(21)
_cell_length_b                   7.67810(29)
_cell_length_c                   5.37951(17)
_cell_measurement_temperature    298
_cell_volume                     226.328(14)
_computing_cell_refinement       ' FULLPROF'
_computing_data_collection       LAMP
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinPLOTR
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ICSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'neutron multi-strip'
_diffrn_measurement_device_type  'D20, ILL'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.867250
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D20, ILL'
_pd_char_colour                  white
_pd_instr_location               ' ILL'
_pd_meas_2theta_range_inc        0.050152
_pd_meas_2theta_range_max        150.76041
_pd_meas_2theta_range_min        0.01040
_pd_meas_number_of_points        3008
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.050152
_pd_proc_2theta_range_max        150.8470
_pd_proc_2theta_range_min        0.0970
_pd_proc_ls_background_function
'linear interpolation between 26 manually defined background points'
_pd_proc_ls_profile_function
; pseudo-Voigt function with U = 0.231(7), V = -0.460(16),
W = 0.350(8), \h~0~ = 0.33(5), X = 0;
asymmetry correction with P~1~ = -0.06(1)  on
reflections with 2\q < 90\%
;
_pd_proc_ls_prof_R_factor        0.018033
_pd_proc_ls_prof_wR_expected     0.014390
_pd_proc_ls_prof_wR_factor       0.023421
_pd_proc_wavelength              1.867250
_pd_spec_mounting                ' Vanadium'
_pd_spec_shape                   cylinder
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.6275
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    9
_refine_ls_number_parameters     30
_refine_ls_number_reflns         145
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.103448
_refine_ls_shift/su_max          0.1
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         11.9
_cod_data_source_file            JSSC-2018-258-391.cif
_cod_data_source_block           3
_cod_original_cell_volume        226.330(10)
_cod_original_formula_sum        F2.293H0.707Mg1Na1
_cod_database_code               1561247
_pd_proc_ls_prof_cr_factor       0.224473
_pd_proc_ls_prof_cwr_factor      0.158572
_pd_proc_ls_prof_cwr_expected    0.097431
_pd_proc_ls_prof_chi2            2.6489
_pd_proc_ls_prof_echi2           2.6540
_refine_ls_structure_factor_all  Inet
_refine_ls_hyddrogen_treatment   .