Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co, Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{øverline 3}<i>d</i> polymorph structures and inverse relationship between tetrahedral cation (<i>T</i> = Si and <i>X</i>)—O bond distances and intertetrahedral <i>T</i>—O—<i>T</i> angles
Bell, Anthony M. T.; Henderson, C. Michael B.; Acta Crystallographica Section B 74 (2018) –; doi:10.1107/S2052520618004092

data_2108248
_publ_section_title
;
 Crystal structures of K~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Fe^2+^, Co,
 Zn) and Rb~2~[<i>X</i>Si~5~O~12~] (<i>X</i> = Mn) leucites: comparison of
 monoclinic <i>P</i>2~1~/<i>c</i> and <i>Ia</i>{\/overline 3}<i>d</i>
 polymorph structures and inverse relationship between tetrahedral cation
 (<i>T</i> = Si and <i>X</i>)---O bond distances and intertetrahedral
 <i>T</i>---O---<i>T</i> angles
;
_journal_coeditor_code           PS5069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520618004092
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety
;
K2 Fe1 Si5 O12
;
_chemical_formula_structural
;
K2 Fe1 Si5 O12
;
_chemical_formula_sum            'Fe K2 O12 Si5'
_chemical_formula_weight         466.46
_chemical_name_common            'potassium iron silicon oxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.048(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.2574(5)
_cell_length_b                   13.6739(6)
_cell_length_c                   12.9240(5)
_cell_measurement_temperature    293
_cell_volume                     2339.55(16)
_computing_data_collection       'X'Pert Data Collector (PANalytical, 2006)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2001)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'PANalytical X'Celerator'
_diffrn_measurement_device_type  'PANalytical X'Pert Pro MPD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.64861(7)
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  'light brown'
_pd_instr_location
' 'PANalytical X'Pert Pro MPD, MERI, Sheffield Hallam University''
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        74.99515
_pd_meas_2theta_range_min        5.00836
_pd_meas_number_of_points        4189
_pd_meas_scan_method             cont
_pd_prep_pressure                100000
_pd_prep_temperature             1073
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        74.9313
_pd_proc_2theta_range_min        4.9445
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_profile_function     'T-C-H Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        2.7597
_pd_proc_ls_prof_wR_expected     2.9918
_pd_proc_ls_prof_wR_factor       4.0512
_pd_proc_wavelength              1.540560
_pd_spec_mounting                'flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              0.1
_refine_ls_goodness_of_fit_all   1.3541
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     48
_refine_ls_R_I_factor            6.9441
_cod_data_source_file            ps5069sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        2339.54(16)
_cod_original_formula_sum
;
Fe1 K2 O12 Si5
;
_cod_database_code               2108248
_publcif_datablock.id            {4897f486-a859-424c-acb9-17842b4a0049}
_cod_database_fobs_code 2108248