Crystal structure of Al-rich fluorophlogopite, K1.0(Mg2.8Al0.2)(Si2.8Al1.2)O10F2
Aiqing, Chen; Lixue, Zhang; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 931–933; doi:10.1515/ncrs-2021-0157

data_8104627
_publ_section_title
;
 Crystal structure of Al-rich fluorophlogopite,
 K1.0(Mg2.8Al0.2)(Si2.8Al1.2)O10F2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              931
_journal_page_last               933
_journal_paper_doi               10.1515/ncrs-2021-0157
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         '0.5(Al2.8 F4 K2 Mg5.6 O20 Si5.6)'
_chemical_formula_sum            'Al1.4 F2 K Mg2.8 O10 Si2.8'
_chemical_formula_weight         421.59
_chemical_melting_point          1375
_chemical_name_systematic        fluorophlogopite
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 100.173(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3040(11)
_cell_length_b                   9.2288(18)
_cell_length_c                   10.1286(20)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.132
_cell_measurement_theta_min      2.043
_cell_volume                     488.00(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  XtaLAB
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.652
_diffrn_reflns_theta_min         2.043
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     glass
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.869
_exptl_crystal_description       flake
_exptl_crystal_F_000             416
_exptl_crystal_preparation       'small piece of crystal was cut by knife'
_exptl_crystal_recrystallization_method 'colourless and flake crystal'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0590P)^2^+0.7340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                874
_reflns_number_total             940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0157_suppl.cif
_cod_data_source_block           y
_cod_original_formula_sum        'Al1.40 F2 K Mg2.80 O10 Si2.80'
_cod_database_code               8104627
_olex2_refinement_description
;
1. Shared sites
{Si1, Al1}
{Mg2, Al3}
{Mg1, Al2}
2. Uiso/Uaniso restraints and constraints
Uanis(Si1) = Uanis(Al1)
Uanis(Mg2) = Uanis(Al3)
Uanis(Mg1) = Uanis(Al2)
3. Others
 Fixed Sof: Si1(0.7) Al1(0.3) Mg2(0.467) Al3(0.033) Mg1(0.2335) Al2(0.0165)
;