Structure of crystalline and amorphous materials in the NASICON system Na1+xAlxGe2−x(PO4)3
Gammond, Lawrence V. D.; Auer, Henry; Mendes Da Silva, Rita; Zeidler, Anita; Ortiz-Mosquera, Jairo F.; Nieto-Muñoz, Adriana M.; Rodrigues, Ana Candida M.; dAnciães Almeida Silva, Igor; Eckert, Hellmut; Benmore, Chris J.; Salmon, Philip S.; The Journal of Chemical Physics 155 (2021) 074501–; doi:10.1063/5.0049399

data_3000290
_publ_section_title
;
 Structure of crystalline and amorphous materials in the NASICON system
 Na1+xAlxGe2&#x2212;x(PO4)3
;
_journal_issue                   7
_journal_name_full               'The Journal of Chemical Physics'
_journal_page_first              074501
_journal_paper_doi               10.1063/5.0049399
_journal_volume                  155
_journal_year                    2021
_chemical_formula_structural     'Na1.413 Al 0.43 Ge1.57 (P O4)3'
_chemical_formula_sum            'Al0.43 Ge1.57 Na1.413 O12 P3'
_chemical_formula_weight         442.93
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   8.2218(4)
_cell_length_b                   8.2218(4)
_cell_length_c                   21.4570(15)
_cell_measurement_temperature    295
_cell_volume                     1256.13(12)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'BERII E9 neutron powder diffractometer'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.79820
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'Constant Wavelength Neutron Diffraction'
_pd_char_colour                  white
_pd_instr_location
' 'E9 diffractometer, BERII, Berlin, Germany''
_pd_meas_2theta_range_inc        0.075035
_pd_meas_2theta_range_max        141.75000
_pd_meas_2theta_range_min        -8.99957
_pd_meas_number_of_points        2011
_pd_proc_2theta_range_inc        0.075035
_pd_proc_2theta_range_max        141.7915
_pd_proc_2theta_range_min        -8.9581
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6567
_pd_proc_ls_prof_wR_expected     2.3913
_pd_proc_ls_prof_wR_factor       4.5958
_pd_proc_wavelength              1.798200
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.922
_refine_ls_number_parameters     63
_refine_ls_number_reflns         395
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3356
_refine_ls_shift/su_max          0.001
_cod_data_source_file            NAGP04_fin.cif
_cod_data_source_block           Na1.4Ge1.6Al0.4(PO4)3;
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' 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 

 Releasing structure 3000290 into public domain as published material.
;
_cod_original_cell_volume        1256.14(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               3000290
_pd_proc_ls_prof_cr_factor       12.1412
_pd_proc_ls_prof_cwr_factor      11.9807
_pd_proc_ls_prof_cwr_expected    6.2339
_pd_proc_ls_prof_chi2            3.6935
_pd_proc_ls_prof_echi2           3.6935