The rich crystal chemistry of the <i>AMM</i>'(PO~4~)~2~ morphotropic series: NaZnAl(PO~4~)~2~, the first Na representative with a new structure type
Yakubovich, Olga; Kiriukhina, Galina; Volkov, Anatoliy; Dimitrova, Olga; Acta Crystallographica Section C 75 (2019) 514–522; doi:10.1107/S2053229619004327

data_2021561
_publ_section_title
;
 The rich crystal chemistry of the <i>AMM</i>'(PO~4~)~2~ morphotropic
 series: NaZnAl(PO~4~)~2~, the first Na representative with a new
 structure type
;
_journal_coeditor_code           FN3303
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              514
_journal_page_last               522
_journal_paper_doi               10.1107/S2053229619004327
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'Na Zn Al (P O4)2'
_chemical_formula_moiety         'Al Na O8 P2 Zn'
_chemical_formula_sum            'Al Na O8 P2 Zn'
_chemical_formula_weight         305.28
_chemical_name_common            'Sodium zinc aluminium phosphate'
_chemical_name_systematic        'Sodium zinc aluminium bis(phosphate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 119.158(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5199(3)
_cell_length_b                   8.6700(2)
_cell_length_c                   9.5471(3)
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0370
_cell_measurement_theta_min      3.3780
_cell_volume                     688.14(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
DIMOND (Brandenburg, 2006)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b) and <i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and <i>WinGX</i> (Farrugia, 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.390
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.235
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.947
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                1805
_reflns_number_total             2010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3303sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021561.cif.'
_cod_database_code               2021561
_cod_database_fobs_code          2021561
_shelx_estimated_absorpt_t_min   0.662
_shelx_estimated_absorpt_t_max   0.767
_shelx_hkl_checksum              92276
_shelx_res_checksum              61712