Kazanskyite, Ba□TiNbNa3Ti(Si2O7)2O2(OH)2(H2O)4, a Group-III Ti-disilicate mineral from the Khibiny alkaline massif, Kola Peninsula, Russia: description and crystal structure
Cámara, Fernando; Sokolova, Elena; Hawthorne, Frank C.; Mineralogical Magazine 76 (2012) 473–492; doi:10.1180/minmag.2012.076.3.03

data_1519935
_publ_contact_author_address
;Dip. di Scienze Mineralogiche e Petrologiche
Universit\`a di degli Studi di Torino
Via Valperga Caluso, 35 - 10125 Torino, Italy
;
_publ_contact_author_email       fernando.camaraartigas@unito.it
_publ_contact_author_fax         +390116705128
_publ_contact_author_name        'Fernando Camara'
_publ_contact_author_phone       +390116705132
_publ_section_title
;
 Kazanskyite, Ba\\square TiNbNa3Ti(Si2O7)2O2(OH)2(H2O)4, a Group-III
 Ti-disilicate mineral from the Khibiny alkaline massif, Kola Peninsula,
 Russia: description and crystal structure
;
_journal_issue                   3
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              473
_journal_page_last               492
_journal_paper_doi               10.1180/minmag.2012.076.3.03
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'Khibiny alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ba1.4 Ca0.28 F1.2 H19 K0.3 Mn1.1 Na5 Nb1.3 O42.8 Si8 Sr0.6 Ti4.2'
_chemical_formula_weight         1716.54
_chemical_name_common            kazanskyite
_chemical_name_mineral           kazanskyite
_chemical_name_systematic        kazanskyite
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.172(4)
_cell_angle_beta                 90.916(4)
_cell_angle_gamma                89.964(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4260(9)
_cell_length_b                   7.1350(12)
_cell_length_c                   25.514(4)
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.4
_cell_volume                     977.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER-AXS SMART APEX CCD'
_diffrn_measurement_method       \\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9307
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.23
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'PALE PINK'
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             829.2
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0809
_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^)+(0.0680P)^2^+39.9517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                3066
_reflns_number_total             3471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            473-kazanskyite.cif
_cod_data_source_block           kazanskyite
_cod_original_formula_sum
'Ba1.4 Ca.28 F1.2 H19 K.3 Mn1.1 Na5 Nb1.3 O42.8 Si8 Sr.6 Ti4.2'
_cod_database_code               1519935
_cod_database_fobs_code          1519935