Elaboration, structural study and validation of a new NASICON-type structure, Na<sub>0.72</sub>(Cr<sub>0.48</sub>,Al<sub>1.52</sub>)(Mo<sub>2.77</sub>,Al<sub>0.23</sub>)O<sub>12</sub>.
Sonni, Manel; Jendoubi, Imen; Zid, Mohamed Faouzi; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 406–409; doi:10.1107/S2056989018003031

data_2311565
_publ_section_title
;
 Elaboration, structural study and validation of a new NASICON-type
 structure,
 Na<sub>0.72</sub>(Cr<sub>0.48</sub>,Al<sub>1.52</sub>)(Mo<sub>2.77</sub>,Al<sub>0.23</sub>)O<sub>12</sub>.
;
_journal_coeditor_code           VN2134
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              406
_journal_page_last               409
_journal_paper_doi               10.1107/S2056989018003031
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'Na0.72 (Cr0.48, Al1.52) (Mo2.77, Al0.23) O12'
_chemical_formula_moiety         Al1.762Cr0.476Mo2.763O12,0.72(Na)
_chemical_formula_sum            'Al1.762 Cr0.476 Mo2.763 Na0.72 O12'
_chemical_formula_weight         546.34
_chemical_name_systematic
;
Sodium chromium/aluminium molybdenum/aluminium dodecaoxide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.217(2)
_cell_length_b                   9.217(2)
_cell_length_c                   22.646(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.06
_cell_volume                     1666.1(5)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.932
_diffrn_reflns_theta_min         3.122
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.5988
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.425
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         414
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+4.1215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0239
_reflns_number_gt                401
_reflns_number_total             414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2134sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1666.1(7)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2311565
_shelx_hkl_checksum              51733
_shelx_res_checksum              13747