Rietveld refinement of KLaTiO~4~ from X-ray powder data
Zhu, Bai-Chuan; Tang, Kai-Bin; Acta Crystallographica Section E 67 (2011) i26–; doi:10.1107/S1600536811006891

data_2229871
_publ_section_title
;
 Rietveld refinement of KLaTiO~4~ from X-ray powder data
;
_journal_coeditor_code           WM2446
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i26
_journal_paper_doi               10.1107/S1600536811006891
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K La Ti O4'
_chemical_formula_structural     'K La Ti O4'
_chemical_formula_sum            'K La O4 Ti'
_chemical_formula_weight         289.90
_chemical_name_systematic
;
Potassium lanthanum titanate
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.84155(10)
_cell_length_b                   3.84155
_cell_length_c                   13.4695(4)
_cell_measurement_temperature    298
_cell_volume                     198.776(8)
_computing_cell_refinement
'<i>GSAS</i> (Larson & Von Dreele, 2004) and <i>EXPGUI</i> (Toby, 2001)'
_computing_data_collection
'<i>X'pert Data Collector</i> (PANalytical, 2003)'
_computing_data_reduction
'<i>X'pert Data Collector</i> (PANalytical, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'<i>GSAS</i> (Larson & Von Dreele, 2004) and <i>EXPGUI</i> (Toby, 2001)'
_computing_structure_solution
;
coordinates taken from an isotypic compound (Toda <i>et al.</i>,
1996<i>b</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    4.8480
_exptl_crystal_density_method    'not measured'
_pd_block_diffractogram_id       klatioprofile
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        109.888
_pd_meas_2theta_range_min        9.945
_pd_meas_number_of_points        5880
_pd_meas_scan_method             cont
_pd_phase_name                   'from E:/gsas/MyWork/klt/KLATIO4.EXP'
_pd_prep_temperature             1223
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        109.81503
_pd_proc_2theta_range_min        9.87202
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    353.285     2:   -361.136     3:    220.846     4:   -104.260
      5:    61.8271     6:   -33.1030     7:    19.7877     8:   -5.01446
      9:    3.42337    10:   -3.14370    11:   0.340114    12:    2.15882
     13:  -0.130836    14:   -1.88421    15:    5.08631    16:   -1.48077
     17:    4.42719    18:    2.91556    19:  -3.924060E-0220:   0.679453
     21:    5.77738    22:   -2.47188    23:    3.81643    24:    3.21357
     25:   -4.71396    26:   -1.63350    27:   0.665874    28:   -7.16378
     29:  -7.040150E-0230:    3.04932    31:   -2.36381    32:   0.787399
     33:    4.27144    34:   -2.96952    35:    4.90415    36:    1.54599
;
_pd_proc_ls_pref_orient_corr
;
March-Dollase
AXIS  1 Ratio=   0.96438  h= 0.000  k= 0.000  l= 1.000
Prefered orientation correction range: Min=   0.94706, Max=   1.11492
;
_pd_proc_ls_profile_function
;
CW Profile function number 2 with  18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Peak tails are ignored  where the intensity is below 0.0010 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0463
_pd_proc_ls_prof_wR_expected     0.0460
_pd_proc_ls_prof_wR_factor       0.0682
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm2446.cif
_cod_data_source_block           I
_cod_original_cell_volume        198.777(7)
_cod_original_sg_symbol_Hall     '-p 4a 2a'
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2229871